0s autopkgtest [03:23:23]: starting date and time: 2025-11-14 03:23:23+0000 0s autopkgtest [03:23:23]: git checkout: 4b346b80 nova: make wait_reboot return success even when a no-op 0s autopkgtest [03:23:23]: host juju-7f2275-prod-proposed-migration-environment-15; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.1oreuu1w/out --timeout-copy=6000 --setup-commands /home/ubuntu/autopkgtest-cloud/worker-config-production/setup-canonical.sh --apt-pocket=proposed=src:numpy --apt-upgrade pycifrw --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 --env=ADT_TEST_TRIGGERS=numpy/1:2.3.4+ds-3ubuntu1 -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor autopkgtest --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-15@bos03-arm64-16.secgroup --name adt-resolute-arm64-pycifrw-20251114-032323-juju-7f2275-prod-proposed-migration-environment-15-705989ea-df4a-40dd-80f1-ee3b8ecbbf94 --image adt/ubuntu-resolute-arm64-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-15 --net-id=net_prod-proposed-migration -e TERM=linux --mirror=http://ftpmaster.internal/ubuntu/ 4s Creating nova instance adt-resolute-arm64-pycifrw-20251114-032323-juju-7f2275-prod-proposed-migration-environment-15-705989ea-df4a-40dd-80f1-ee3b8ecbbf94 from image adt/ubuntu-resolute-arm64-server-20251113.img (UUID bb6b080b-fe01-47ac-8db9-c672882a347d)... 56s autopkgtest [03:24:19]: testbed dpkg architecture: arm64 56s autopkgtest [03:24:19]: testbed apt version: 3.1.11 56s autopkgtest [03:24:19]: @@@@@@@@@@@@@@@@@@@@ test bed setup 57s autopkgtest [03:24:20]: testbed release detected to be: None 58s autopkgtest [03:24:21]: updating testbed package index (apt update) 58s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease [87.8 kB] 59s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 59s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 59s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 59s Get:5 http://ftpmaster.internal/ubuntu resolute-proposed/main Sources [83.2 kB] 59s Get:6 http://ftpmaster.internal/ubuntu resolute-proposed/restricted Sources [9848 B] 59s Get:7 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse Sources [22.4 kB] 59s Get:8 http://ftpmaster.internal/ubuntu resolute-proposed/universe Sources [787 kB] 59s Get:9 http://ftpmaster.internal/ubuntu resolute-proposed/main arm64 Packages [149 kB] 59s Get:10 http://ftpmaster.internal/ubuntu resolute-proposed/main arm64 c-n-f Metadata [3104 B] 59s Get:11 http://ftpmaster.internal/ubuntu resolute-proposed/restricted arm64 Packages [107 kB] 59s Get:12 http://ftpmaster.internal/ubuntu resolute-proposed/restricted arm64 c-n-f Metadata [324 B] 59s Get:13 http://ftpmaster.internal/ubuntu resolute-proposed/universe arm64 Packages [454 kB] 59s Get:14 http://ftpmaster.internal/ubuntu resolute-proposed/universe arm64 c-n-f Metadata [13.0 kB] 59s Get:15 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse arm64 Packages [12.0 kB] 59s Get:16 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse arm64 c-n-f Metadata [516 B] 61s Fetched 1730 kB in 1s (1209 kB/s) 62s Reading package lists... 63s Hit:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease 63s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 63s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 63s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 65s Reading package lists... 65s Reading package lists... 65s Building dependency tree... 65s Reading state information... 66s Calculating upgrade... 66s The following packages will be upgraded: 66s 3cpio cron cron-daemon-common libcap2 libcap2-bin libpam-cap liburcu8t64 66s libxml2-16 lto-disabled-list 66s 9 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 66s Need to get 1163 kB of archives. 66s After this operation, 64.5 kB of additional disk space will be used. 66s Get:1 http://ftpmaster.internal/ubuntu resolute/main arm64 cron arm64 3.0pl1-200ubuntu1 [87.4 kB] 67s Get:2 http://ftpmaster.internal/ubuntu resolute/main arm64 libcap2 arm64 1:2.75-10ubuntu1 [31.2 kB] 67s Get:3 http://ftpmaster.internal/ubuntu resolute/main arm64 libpam-cap arm64 1:2.75-10ubuntu1 [12.7 kB] 67s Get:4 http://ftpmaster.internal/ubuntu resolute/main arm64 libcap2-bin arm64 1:2.75-10ubuntu1 [32.8 kB] 67s Get:5 http://ftpmaster.internal/ubuntu resolute/main arm64 libxml2-16 arm64 2.15.1+dfsg-0.3 [639 kB] 67s Get:6 http://ftpmaster.internal/ubuntu resolute/main arm64 cron-daemon-common all 3.0pl1-200ubuntu1 [15.7 kB] 67s Get:7 http://ftpmaster.internal/ubuntu resolute/main arm64 liburcu8t64 arm64 0.15.5-1 [64.5 kB] 67s Get:8 http://ftpmaster.internal/ubuntu resolute/main arm64 3cpio arm64 0.12.0-1ubuntu1 [268 kB] 67s Get:9 http://ftpmaster.internal/ubuntu resolute/main arm64 lto-disabled-list all 72 [12.4 kB] 68s dpkg-preconfigure: unable to re-open stdin: No such file or directory 68s Fetched 1163 kB in 1s (1154 kB/s) 68s (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 ... 88137 files and directories currently installed.) 68s Preparing to unpack .../cron_3.0pl1-200ubuntu1_arm64.deb ... 68s Unpacking cron (3.0pl1-200ubuntu1) over (3.0pl1-196ubuntu2) ... 69s Preparing to unpack .../libcap2_1%3a2.75-10ubuntu1_arm64.deb ... 69s Unpacking libcap2:arm64 (1:2.75-10ubuntu1) over (1:2.75-7ubuntu2) ... 69s Setting up libcap2:arm64 (1:2.75-10ubuntu1) ... 69s (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 ... 88137 files and directories currently installed.) 69s Preparing to unpack .../0-libpam-cap_1%3a2.75-10ubuntu1_arm64.deb ... 69s Unpacking libpam-cap:arm64 (1:2.75-10ubuntu1) over (1:2.75-7ubuntu2) ... 69s Preparing to unpack .../1-libcap2-bin_1%3a2.75-10ubuntu1_arm64.deb ... 69s Unpacking libcap2-bin (1:2.75-10ubuntu1) over (1:2.75-7ubuntu2) ... 69s Preparing to unpack .../2-libxml2-16_2.15.1+dfsg-0.3_arm64.deb ... 69s Unpacking libxml2-16:arm64 (2.15.1+dfsg-0.3) over (2.14.5+dfsg-0.2build1) ... 70s Preparing to unpack .../3-cron-daemon-common_3.0pl1-200ubuntu1_all.deb ... 70s Unpacking cron-daemon-common (3.0pl1-200ubuntu1) over (3.0pl1-196ubuntu2) ... 70s Preparing to unpack .../4-liburcu8t64_0.15.5-1_arm64.deb ... 70s Unpacking liburcu8t64:arm64 (0.15.5-1) over (0.15.4-1) ... 70s Preparing to unpack .../5-3cpio_0.12.0-1ubuntu1_arm64.deb ... 70s Unpacking 3cpio (0.12.0-1ubuntu1) over (0.11.0-2ubuntu2) ... 70s Preparing to unpack .../6-lto-disabled-list_72_all.deb ... 70s Unpacking lto-disabled-list (72) over (71) ... 70s Setting up liburcu8t64:arm64 (0.15.5-1) ... 70s Setting up 3cpio (0.12.0-1ubuntu1) ... 70s Setting up lto-disabled-list (72) ... 70s Setting up libxml2-16:arm64 (2.15.1+dfsg-0.3) ... 70s Setting up libcap2-bin (1:2.75-10ubuntu1) ... 70s Setting up libpam-cap:arm64 (1:2.75-10ubuntu1) ... 70s Setting up cron-daemon-common (3.0pl1-200ubuntu1) ... 70s Setting up cron (3.0pl1-200ubuntu1) ... 71s Processing triggers for libc-bin (2.42-2ubuntu2) ... 72s Processing triggers for man-db (2.13.1-1) ... 73s autopkgtest [03:24:36]: upgrading testbed (apt dist-upgrade and autopurge) 74s Reading package lists... 74s Building dependency tree... 74s Reading state information... 74s Calculating upgrade... 75s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 75s Reading package lists... 75s Building dependency tree... 75s Reading state information... 75s Solving dependencies... 76s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 76s autopkgtest [03:24:39]: rebooting testbed after setup commands that affected boot 106s autopkgtest [03:25:09]: testbed running kernel: Linux 6.17.0-5-generic #5-Ubuntu SMP PREEMPT_DYNAMIC Mon Sep 22 09:50:31 UTC 2025 109s autopkgtest [03:25:12]: @@@@@@@@@@@@@@@@@@@@ apt-source pycifrw 112s Get:1 http://ftpmaster.internal/ubuntu resolute/universe pycifrw 4.4.6-4build2 (dsc) [2180 B] 112s Get:2 http://ftpmaster.internal/ubuntu resolute/universe pycifrw 4.4.6-4build2 (tar) [2856 kB] 112s Get:3 http://ftpmaster.internal/ubuntu resolute/universe pycifrw 4.4.6-4build2 (diff) [16.9 kB] 112s gpgv: Signature made Mon Oct 20 14:24:47 2025 UTC 112s gpgv: using RSA key 25E3FF2D7F469DBE7D0D4E50AFCFEC8E669CE1C2 112s gpgv: Can't check signature: No public key 112s dpkg-source: warning: cannot verify inline signature for ./pycifrw_4.4.6-4build2.dsc: no acceptable signature found 112s autopkgtest [03:25:15]: testing package pycifrw version 4.4.6-4build2 113s autopkgtest [03:25:16]: build not needed 117s autopkgtest [03:25:20]: test command1: preparing testbed 117s Reading package lists... 117s Building dependency tree... 117s Reading state information... 118s Solving dependencies... 118s The following NEW packages will be installed: 118s libblas3 libgfortran5 liblapack3 python3-legacy-cgi python3-numpy 118s python3-numpy-dev python3-ply python3-pycifrw 119s 0 upgraded, 8 newly installed, 0 to remove and 0 not upgraded. 119s Need to get 7836 kB of archives. 119s After this operation, 40.2 MB of additional disk space will be used. 119s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed/main arm64 python3-numpy-dev arm64 1:2.3.4+ds-3ubuntu1 [145 kB] 119s Get:2 http://ftpmaster.internal/ubuntu resolute/main arm64 libblas3 arm64 3.12.1-7 [181 kB] 119s Get:3 http://ftpmaster.internal/ubuntu resolute/main arm64 libgfortran5 arm64 15.2.0-7ubuntu1 [450 kB] 119s Get:4 http://ftpmaster.internal/ubuntu resolute/main arm64 liblapack3 arm64 3.12.1-7 [2300 kB] 120s Get:5 http://ftpmaster.internal/ubuntu resolute-proposed/main arm64 python3-numpy arm64 1:2.3.4+ds-3ubuntu1 [4575 kB] 121s Get:6 http://ftpmaster.internal/ubuntu resolute/main arm64 python3-legacy-cgi all 2.6.4-1 [17.0 kB] 121s Get:7 http://ftpmaster.internal/ubuntu resolute/main arm64 python3-ply all 3.11-9 [45.8 kB] 121s Get:8 http://ftpmaster.internal/ubuntu resolute/universe arm64 python3-pycifrw arm64 4.4.6-4build2 [123 kB] 121s Fetched 7836 kB in 3s (3069 kB/s) 122s Selecting previously unselected package python3-numpy-dev:arm64. 122s (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 ... 88136 files and directories currently installed.) 122s Preparing to unpack .../0-python3-numpy-dev_1%3a2.3.4+ds-3ubuntu1_arm64.deb ... 122s Unpacking python3-numpy-dev:arm64 (1:2.3.4+ds-3ubuntu1) ... 122s Selecting previously unselected package libblas3:arm64. 122s Preparing to unpack .../1-libblas3_3.12.1-7_arm64.deb ... 122s Unpacking libblas3:arm64 (3.12.1-7) ... 122s Selecting previously unselected package libgfortran5:arm64. 122s Preparing to unpack .../2-libgfortran5_15.2.0-7ubuntu1_arm64.deb ... 122s Unpacking libgfortran5:arm64 (15.2.0-7ubuntu1) ... 122s Selecting previously unselected package liblapack3:arm64. 122s Preparing to unpack .../3-liblapack3_3.12.1-7_arm64.deb ... 122s Unpacking liblapack3:arm64 (3.12.1-7) ... 122s Selecting previously unselected package python3-numpy. 122s Preparing to unpack .../4-python3-numpy_1%3a2.3.4+ds-3ubuntu1_arm64.deb ... 122s Unpacking python3-numpy (1:2.3.4+ds-3ubuntu1) ... 122s Selecting previously unselected package python3-legacy-cgi. 122s Preparing to unpack .../5-python3-legacy-cgi_2.6.4-1_all.deb ... 122s Unpacking python3-legacy-cgi (2.6.4-1) ... 122s Selecting previously unselected package python3-ply. 122s Preparing to unpack .../6-python3-ply_3.11-9_all.deb ... 122s Unpacking python3-ply (3.11-9) ... 122s Selecting previously unselected package python3-pycifrw. 123s Preparing to unpack .../7-python3-pycifrw_4.4.6-4build2_arm64.deb ... 123s Unpacking python3-pycifrw (4.4.6-4build2) ... 123s Setting up python3-ply (3.11-9) ... 123s Setting up libblas3:arm64 (3.12.1-7) ... 123s 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 123s Setting up python3-numpy-dev:arm64 (1:2.3.4+ds-3ubuntu1) ... 123s Setting up libgfortran5:arm64 (15.2.0-7ubuntu1) ... 123s Setting up python3-legacy-cgi (2.6.4-1) ... 123s Setting up liblapack3:arm64 (3.12.1-7) ... 123s 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 123s Setting up python3-numpy (1:2.3.4+ds-3ubuntu1) ... 126s Setting up python3-pycifrw (4.4.6-4build2) ... 126s Processing triggers for man-db (2.13.1-1) ... 127s Processing triggers for libc-bin (2.42-2ubuntu2) ... 128s autopkgtest [03:25:31]: test command1: cp dictionaries/ddl.dic tests/ && python3 TestPyCIFRW.py 128s autopkgtest [03:25:31]: test command1: [----------------------- 129s .........................../usr/lib/python3.13/unittest/case.py:606: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/round_trip_test.cif' mode='w' encoding='UTF-8'> 129s if method() is not None: 129s ResourceWarning: Enable tracemalloc to get the object allocation traceback 136s .......................No folding in input string... 136s Converted 136s 12345 136s 678910 136s 136s to abc>\ 136s abc> 136s abc>12345 136s abc>678910 136s abc> 136s abc> 136s Found line folded string for prefixing... 136s Found prefix CIF> 136s "\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" 136s Found prefix abc> 136s Removed indent: '12345\n678910\n\n' 136s No folding in input string... 136s Found prefix cif>< 136s Before indenting: '12345\n678910\n\n' 136s After indenting: 'cif><\\\ncif><12345\ncif><678910\ncif><\ncif><' 136s After unindent: '12345\n678910\n\n' 136s numpy data: array(1) 136s 136s loop_ 136s _item_name_1 136s _item_name#2 136s _item_%$#3 136s _address 136s _address2 136s 1 'hello' 15.462 '1 high street' 'Ecuador' 136s 2 'good_bye' -99.34 '2 high street' 'Bolivia' 136s 3 'a space' 10804 '3 high street' 'Colombia' 136s 4 '# 4' 0.0001 '4 high st' 'Mehico' 136s _non_loop_item 'Non loop string item' 136s _number_item 15.65 136s _planet 'Saturn' 136s _satellite 'Titan' 136s _rings 'True' 136s Before: 136s 136s 136s loop_ 136s _item_name_1 136s _item_name#2 136s _item_%$#3 136s 1 'hello' 15.462 136s 2 'good_bye' -99.34 136s 3 'a space' 10804 136s 4 '# 4' 0.0001 136s _non_loop_item 'Non loop string item' 136s _number_item 15.65 136s _planet 'Saturn' 136s _satellite 'Titan' 136s _rings 'True' 136s After: 136s 136s 136s loop_ 136s _item_name_1 136s _item_%$#3 136s 1 15.462 136s 2 -99.34 136s 3 10804 136s 4 0.0001 136s _non_loop_item 'Non loop string item' 136s _number_item 15.65 136s _planet 'Saturn' 136s _satellite 'Titan' 136s _rings 'True' 136s cf.standard is None 136s ['testa', 'testb', 'testc', 'testd'] 136s Writing testa, 136s Writing testb, 136s Writing testc, 136s Writing testd, 136s All blocks output. 136s Fail value check, match only 0-6 in string 'eca234\x0c\x0baqkadlf' 136s Fail value check, match only 0-30 in string 'so far, ok, but now we have a \x80' 136s cif_core.dic2.3.1 is a DDL1 dictionary 136s WARNING: ValidCifFile will be removed in the next release. 136s cif_core.dic2.3.1 is a DDL1 dictionary 136s WARNING: ValidCifFile will be removed in the next release. 136s cif_core.dic2.3.1 is a DDL1 dictionary 136s WARNING: ValidCifFile will be removed in the next release. 136s cif_core.dic2.3.1 is a DDL1 dictionary 136s WARNING: ValidCifFile will be removed in the next release. 136s cif_core.dic2.3.1 is a DDL1 dictionary 136s WARNING: ValidCifFile will be removed in the next release. 136s cif_core.dic2.3.1 is a DDL1 dictionary 136s WARNING: ValidCifFile will be removed in the next release. 136s cif_core.dic2.3.1 is a DDL1 dictionary 136s WARNING: ValidCifFile will be removed in the next release. 136s cif_core.dic2.3.1 is a DDL1 dictionary 136s WARNING: ValidCifFile will be removed in the next release. 136s Not matched: [] 136s Validating block global, scope Datablock 136s Not matched: ['_this_item_not_dictionary', '_atom_type_not_in_dictionary_people'] 136s Validating block ii, scope Datablock 136s cif_core.dic2.3.1 is a DDL1 dictionary 136s WARNING: ValidCifFile will be removed in the next release. 136s cif_core.dic2.3.1 is a DDL1 dictionary 136s WARNING: ValidCifFile will be removed in the next release. 136s DDL_DIC3.11.05 is a DDLm dictionary 136s Import mode All applied to following frames 136s ['_units.code'] 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.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 136s Loopable cats:['category_key', 'enumeration_default', 'method', 'enumeration_set', 'description_example', 'dictionary_xref', 'alias', 'dictionary_valid', 'dictionary_audit'] 136s Expansion list:{} 136s Expansion cat/obj values: {} 136s Keys for categories{'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']]} 136s Doing full dictionary initialisation 136s Target id: _import.get 136s Found explicit loop category alias: i for import 136s Target id: _dictionary_valid.application 136s DDL_DIC3.11.05 is a DDLm dictionary 136s Import mode All applied to following frames 136s ['_units.code'] 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.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 136s Loopable cats:['category_key', 'enumeration_default', 'method', 'enumeration_set', 'description_example', 'dictionary_xref', 'alias', 'dictionary_valid', 'dictionary_audit'] 136s Expansion list:{} 136s Expansion cat/obj values: {} 136s Keys for categories{'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']]} 136s Doing full dictionary initialisation 136s Target id: _import.get 136s Found explicit loop category alias: i for import 136s Target id: _dictionary_valid.application 136s {'_enumeration_set.state': [('validate_looping_ddlm', {'result': False, 'bad_items': ['_description.common']}), ('validate_loop_key_ddlm', {'result': True}), ('validate_loop_membership', {'result': True})]} 136s DDL_DIC3.11.05 is a DDLm dictionary 136s Import mode All applied to following frames 136s ['_units.code'] 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.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 136s Loopable cats:['category_key', 'enumeration_default', 'method', 'enumeration_set', 'description_example', 'dictionary_xref', 'alias', 'dictionary_valid', 'dictionary_audit'] 136s Expansion list:{} 136s Expansion cat/obj values: {} 136s Keys for categories{'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']]} 136s Doing full dictionary initialisation 136s Target id: _import.get 136s Found explicit loop category alias: i for import 136s Target id: _dictionary_valid.application 136s DDL_DIC3.11.05 is a DDLm dictionary 136s Import mode All applied to following frames 136s ['_units.code'] 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{} 138s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries... 138s Loopable cats:['category_key', 'enumeration_default', 'method', 'enumeration_set', 'description_example', 'dictionary_xref', 'alias', 'dictionary_valid', 'dictionary_audit'] 138s Expansion list:{} 138s Expansion cat/obj values: {} 138s Keys for categories{'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']]} 138s Doing full dictionary initialisation 138s Target id: _import.get 138s Found explicit loop category alias: i for import 138s Target id: _dictionary_valid.application 138s DDL_DIC3.11.05 is a DDLm dictionary 138s Import mode All applied to following frames 138s ['_units.code'] 138s COM_VAL1.4.05 is a DDLm dictionary 138s Import mode All applied to following frames 138s [] 138s Loopable cats:[] 138s Expansion list:{} 138s Expansion cat/obj values: {} 138s Keys for categories{} 138s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 138s Loopable cats:['category_key', 'enumeration_default', 'method', 'enumeration_set', 'description_example', 'dictionary_xref', 'alias', 'dictionary_valid', 'dictionary_audit'] 138s Expansion list:{} 138s Expansion cat/obj values: {} 138s Keys for categories{'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']]} 138s Doing full dictionary initialisation 138s Target id: _import.get 138s Found explicit loop category alias: i for import 138s Target id: _dictionary_valid.application 138s DDL_DIC3.11.05 is a DDLm dictionary 138s Import mode All applied to following frames 138s ['_units.code'] 138s COM_VAL1.4.05 is a DDLm dictionary 138s Import mode All applied to following frames 138s [] 138s Loopable cats:[] 138s Expansion list:{} 138s Expansion cat/obj values: {} 138s Keys for categories{} 138s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 138s Loopable cats:['category_key', 'enumeration_default', 'method', 'enumeration_set', 'description_example', 'dictionary_xref', 'alias', 'dictionary_valid', 'dictionary_audit'] 138s Expansion list:{} 138s Expansion cat/obj values: {} 138s Keys for categories{'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']]} 138s Doing full dictionary initialisation 138s Target id: _import.get 138s Found explicit loop category alias: i for import 138s Target id: _dictionary_valid.application 138s CIF_CORE3.0.06 is a DDLm dictionary 138s Import mode All applied to following frames 139s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 139s COM_VAL1.4.05 is a DDLm dictionary 139s Import mode All applied to following frames 139s [] 139s Loopable cats:[] 139s Expansion list:{} 139s Expansion cat/obj values: {} 139s Keys for categories{} 139s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 139s TEMPL_ATTR1.4.08 is a DDLm dictionary 139s Import mode All applied to following frames 139s [] 139s Loopable cats:[] 139s Expansion list:{} 139s Expansion cat/obj values: {} 139s Keys for categories{} 139s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 139s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 139s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 139s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 140s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 140s CIF_CORE3.0.06 is a DDLm dictionary 140s Import mode contents applied to following frames 140s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 140s Importing following frames in mode contents 141s [('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'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.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', '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_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', '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'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', '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'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_reflns.limit_h_min', [{'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'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', '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'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', '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'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.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'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', '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'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', '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'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', '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'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}])] 141s COM_VAL1.4.05 is a DDLm dictionary 141s Import mode contents applied to following frames 141s [] 141s Importing following frames in mode contents 141s [] 141s Loopable cats:[] 141s Expansion list:{} 141s Expansion cat/obj values: {} 141s Keys for categories{} 141s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 141s TEMPL_ATTR1.4.08 is a DDLm dictionary 141s Import mode contents applied to following frames 141s [] 141s Importing following frames in mode contents 141s [] 141s Loopable cats:[] 141s Expansion list:{} 141s Expansion cat/obj values: {} 141s Keys for categories{} 141s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 141s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 141s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 141s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 142s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]}. 142s CIF_CORE3.0.06 is a DDLm dictionary 142s Import mode All applied to following frames 142s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 142s COM_VAL1.4.05 is a DDLm dictionary 142s Import mode All applied to following frames 142s [] 142s Loopable cats:[] 142s Expansion list:{} 142s Expansion cat/obj values: {} 142s Keys for categories{} 142s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 142s TEMPL_ATTR1.4.08 is a DDLm dictionary 142s Import mode All applied to following frames 142s [] 142s Loopable cats:[] 142s Expansion list:{} 142s Expansion cat/obj values: {} 142s Keys for categories{} 142s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 142s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 142s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 144s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 144s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 144s CIF_CORE3.0.06 is a DDLm dictionary 144s Import mode contents applied to following frames 144s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 144s Importing following frames in mode contents 144s [('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'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.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', '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_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', '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'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', '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'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_reflns.limit_h_min', [{'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'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', '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'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', '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'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.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'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', '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'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', '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'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', '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'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}])] 144s COM_VAL1.4.05 is a DDLm dictionary 144s Import mode contents applied to following frames 144s [] 144s Importing following frames in mode contents 144s [] 144s Loopable cats:[] 144s Expansion list:{} 144s Expansion cat/obj values: {} 144s Keys for categories{} 144s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 144s TEMPL_ATTR1.4.08 is a DDLm dictionary 144s Import mode contents applied to following frames 144s [] 144s Importing following frames in mode contents 144s [] 144s Loopable cats:[] 144s Expansion list:{} 144s Expansion cat/obj values: {} 144s Keys for categories{} 144s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 144s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 144s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 144s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 145s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 145s CIF_MER2.4 is a DDLm dictionary 145s Import mode Full applied to following frames 145s ['pd_group'] 145s Importing following frames in mode Full 145s [('pd_group', [{'file': 'cif_core_ddlm.dic', 'save': 'CIF_CORE', 'mode': 'Full'}])] 145s CIF_CORE3.0.06 is a DDLm dictionary 145s Import mode Full applied to following frames 145s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 145s Importing following frames in mode Full 147s [('_exptl_crystal_appearance.hue', []), ('_geom_hbond.site_symmetry_a', []), ('_geom_angle.site_symmetry_3', []), ('_atom_sites_fract_transform.mat_32', []), ('_atom_site_aniso.u_12', []), ('_atom_site_aniso.u_11_su', []), ('_atom_site.label_component_3', []), ('_diffrn_reflns_transf_matrix.32', []), ('_atom_sites_cartn_transform.mat_32', []), ('_diffrn_standard_refln.index_k', []), ('_atom_type_scat.cromer_mann_a1', []), ('_cell.angle_beta', []), ('_atom_site_aniso.u_13', []), ('_atom_type_scat.cromer_mann_b1', []), ('_diffrn_refln.angle_kappa', []), ('_atom_site_aniso.u_12_su', []), ('_atom_site_aniso.u_23_su', []), ('_geom_hbond.site_symmetry_d', []), ('_atom_sites_cartn_transform.mat_23', []), ('_diffrn_refln.angle_chi', []), ('_geom_bond.site_symmetry_1', []), ('_atom_site_aniso.b_13_su', []), ('_diffrn_reflns_transf_matrix.22', []), ('_atom_site_aniso.u_22', []), ('_diffrn_reflns.limit_k_max', []), ('_atom_sites_fract_transform.vec_1', []), ('_atom_site_aniso.b_12', []), ('_geom_torsion.atom_site_label_1', []), ('_atom_type_scat.hi_ang_fox_c3', []), ('_diffrn_refln.index_h', []), ('_atom_sites_cartn_transform.mat_11', []), ('_diffrn_orient_matrix.ub_12', []), ('_reflns.limit_h_max', []), ('_diffrn_refln.counts_bg_2', []), ('_exptl_crystal_face.diffr_chi', []), ('_diffrn_reflns.limit_h_max', []), ('_diffrn_refln.angle_phi', []), ('_atom_type.atomic_number', []), ('_reflns.limit_l_max', []), ('_exptl_crystal_face.diffr_phi', []), ('_cell.angle_gamma_su', []), ('_diffrn_reflns_transf_matrix.12', []), ('_diffrn_orient_refln.index_h', []), ('_atom_type_scat.dispersion_imag_cu', []), ('_exptl_crystal_face.diffr_kappa', []), ('_diffrn_orient_refln.index_l', []), ('_atom_sites_fract_transform.mat_11', []), ('_cell.angle_alpha_su', []), ('_atom_sites_fract_transform.mat_22', []), ('_geom_contact.site_symmetry_2', []), ('_atom_site.label', []), ('_diffrn_orient_matrix.ub_22', []), ('_reflns.limit_l_min', []), ('_atom_site_aniso.b_11_su', []), ('_atom_site.label_component_1', []), ('_cell.length_a_su', []), ('_cell.angle_alpha', []), ('_geom_torsion.site_symmetry_4', []), ('_geom_contact.atom_site_label_2', []), ('_atom_type_scat.dispersion_real_cu', []), ('_diffrn_reflns.limit_l_min', []), ('_display_colour.green', []), ('_geom_angle.site_symmetry_2', []), ('_diffrn_reflns_transf_matrix.33', []), ('_diffrn_orient_refln.angle_omega', []), ('_refln.index_h', []), ('_diffrn_refln.counts_peak', []), ('_atom_type.radius_bond', []), ('_atom_site_aniso.b_12_su', []), ('_atom_site.cartn_x', []), ('_atom_site.fract_x_su', []), ('_diffrn_standard_refln.index_h', []), ('_diffrn_source.target', []), ('_atom_sites_fract_transform.mat_21', []), ('_diffrn_orient_matrix.ub_13', []), ('_atom_site.fract_z_su', []), ('_atom_site_aniso.b_13', []), ('_cell.length_a', []), ('_diffrn_refln.counts_net', []), ('_geom_torsion.site_symmetry_3', []), ('_cell.angle_beta_su', []), ('_atom_type.display_colour', []), ('_atom_type.element_symbol', []), ('_reflns.limit_h_min', []), ('_atom_type_scat.cromer_mann_c', []), ('_diffrn_refln.index_k', []), ('_display_colour.red', []), ('_diffrn_refln.angle_omega', []), ('_atom_sites_fract_transform.vec_3', []), ('_geom_bond.atom_site_label_1', []), ('_atom_site.cartn_z', []), ('_atom_type_scat.cromer_mann_a3', []), ('_cell.length_b', []), ('_atom_sites_cartn_transform.mat_31', []), ('_diffrn_orient_matrix.ub_31', []), ('_cell_measurement_refln.index_l', []), ('_diffrn_orient_refln.angle_phi', []), ('_diffrn_reflns_transf_matrix.11', []), ('_atom_site.cartn_x_su', []), ('_display_colour.hue', []), ('_atom_site_aniso.b_23_su', []), ('_space_group.name_h-m_ref', []), ('_atom_sites_cartn_transform.vec_1', []), ('_atom_type.atomic_mass', []), ('_geom_angle.atom_site_label_3', []), ('_geom_hbond.site_symmetry_h', []), ('_atom_type_scat.cromer_mann_a4', []), ('_atom_site_aniso.b_33_su', []), ('_geom_torsion.atom_site_label_4', []), ('_diffrn_reflns_transf_matrix.23', []), ('_diffrn_refln.index_l', []), ('_diffrn_standard_refln.index_l', []), ('_atom_sites_fract_transform.mat_13', []), ('_geom_hbond.atom_site_label_d', []), ('_cell.length_c_su', []), ('_atom_site.cartn_y', []), ('_atom_site.cartn_z_su', []), ('_atom_sites_cartn_transform.mat_33', []), ('_atom_sites_fract_transform.vec_2', []), ('_diffrn_reflns_transf_matrix.31', []), ('_atom_site_aniso.u_33_su', []), ('_space_group.name_schoenflies', []), ('_atom_site.label_component_6', []), ('_atom_site_aniso.u_23', []), ('_atom_sites_cartn_transform.vec_2', []), ('_atom_sites_cartn_transform.mat_21', []), ('_geom_contact.atom_site_label_1', []), ('_diffrn_orient_matrix.ub_32', []), ('_diffrn_refln.angle_theta', []), ('_display_colour.blue', []), ('_atom_type_scat.cromer_mann_b2', []), ('_geom_torsion.site_symmetry_1', []), ('_exptl_crystal_face.index_h', []), ('_atom_site_aniso.u_22_su', []), ('_diffrn_orient_matrix.ub_33', []), ('_geom_bond.site_symmetry_2', []), ('_cell.length_c', []), ('_model_site.display_colour', []), ('_diffrn_reflns_transf_matrix.21', []), ('_geom_torsion.atom_site_label_2', []), ('_atom_site_aniso.b_33', []), ('_atom_sites_cartn_transform.mat_13', []), ('_diffrn_orient_refln.index_k', []), ('_cell.angle_gamma', []), ('_geom_bond.atom_site_label_2', []), ('_atom_site_aniso.b_22_su', []), ('_atom_site.label_component_0', []), ('_atom_sites_fract_transform.mat_31', []), ('_refln.index_k', []), ('_geom_hbond.atom_site_label_h', []), ('_atom_type_scat.cromer_mann_b3', []), ('_atom_sites_fract_transform.mat_33', []), ('_atom_type_scat.dispersion_real_mo', []), ('_atom_sites_fract_transform.mat_12', []), ('_reflns.limit_k_max', []), ('_geom_contact.site_symmetry_1', []), ('_diffrn_orient_matrix.ub_23', []), ('_refln.index_l', []), ('_diffrn_orient_refln.angle_chi', []), ('_diffrn_orient_matrix.ub_11', []), ('_geom_hbond.atom_site_label_a', []), ('_atom_type_scat.hi_ang_fox_c1', []), ('_cell.length_b_su', []), ('_geom_angle.atom_site_label_1', []), ('_atom_sites_cartn_transform.vec_3', []), ('_geom_angle.site_symmetry_1', []), ('_atom_type_scat.hi_ang_fox_c0', []), ('_geom_torsion.atom_site_label_3', []), ('_diffrn_orient_refln.angle_theta', []), ('_reflns.limit_k_min', []), ('_atom_site.cartn_y_su', []), ('_atom_type_scat.hi_ang_fox_c2', []), ('_diffrn_refln.counts_bg_1', []), ('_diffrn_refln.counts_total', []), ('_atom_sites_fract_transform.mat_23', []), ('_exptl_crystal_face.diffr_psi', []), ('_diffrn_orient_matrix.ub_21', []), ('_atom_site.label_component_2', []), ('_diffrn_orient_refln.angle_psi', []), ('_atom_site_aniso.b_22', []), ('_atom_type_scat.dispersion_imag_mo', []), ('_atom_site_aniso.u_11', []), ('_atom_sites_cartn_transform.mat_12', []), ('_atom_type_scat.cromer_mann_a2', []), ('_cell_measurement_refln.index_k', []), ('_cell_measurement_refln.index_h', []), ('_diffrn_reflns.limit_h_min', []), ('_atom_site_aniso.b_23', []), ('_atom_type.electron_count', []), ('_atom_site.fract_y', []), ('_atom_site_aniso.b_11', []), ('_atom_site.fract_y_su', []), ('_exptl_crystal_face.index_l', []), ('_atom_site_aniso.u_33', []), ('_diffrn_reflns.limit_k_min', []), ('_atom_site.fract_x', []), ('_diffrn_reflns.limit_l_max', []), ('_diffrn_refln.angle_psi', []), ('_atom_site.label_component_5', []), ('_atom_site.label_component_4', []), ('_exptl_crystal_face.index_k', []), ('_model_site.symop', []), ('_atom_sites_cartn_transform.mat_22', []), ('_atom_type_scat.cromer_mann_b4', []), ('_geom_torsion.site_symmetry_2', []), ('_diffrn_reflns_transf_matrix.13', []), ('_diffrn_orient_refln.angle_kappa', []), ('_atom_site.fract_z', []), ('_atom_site_aniso.u_13_su', [])]. 147s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 147s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 147s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 147s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 147s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/cif_core_ddlm.dic to cached dictionaries 147s Loopable cats:['pd_block_diffractogram', 'pd_calc', 'refln'] 147s Expansion list:{} 147s Expansion cat/obj values: {} 147s 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']]} 147s CIF_CORE3.0.06 is a DDLm dictionary 147s Import mode All applied to following frames 147s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 147s COM_VAL1.4.05 is a DDLm dictionary 147s Import mode All applied to following frames 147s [] 147s Loopable cats:[] 147s Expansion list:{} 147s Expansion cat/obj values: {} 147s Keys for categories{} 147s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 147s TEMPL_ATTR1.4.08 is a DDLm dictionary 147s Import mode All applied to following frames 147s [] 147s Loopable cats:[] 147s Expansion list:{} 147s Expansion cat/obj values: {} 147s Keys for categories{} 147s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 147s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 147s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 149s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 149s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 149s CIF_CORE3.0.06 is a DDLm dictionary 149s Import mode contents applied to following frames 149s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 149s Importing following frames in mode contents 149s [('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'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.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', '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_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', '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'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', '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'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_reflns.limit_h_min', [{'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'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', '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'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', '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'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.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'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', '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'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', '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'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', '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'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}])] 149s COM_VAL1.4.05 is a DDLm dictionary 149s Import mode contents applied to following frames 149s [] 149s Importing following frames in mode contents 149s [] 149s Loopable cats:[] 149s Expansion list:{} 149s Expansion cat/obj values: {} 149s Keys for categories{} 149s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 149s TEMPL_ATTR1.4.08 is a DDLm dictionary 149s Import mode contents applied to following frames 149s [] 149s Importing following frames in mode contents 149s [] 149s Loopable cats:[] 149s Expansion list:{} 149s Expansion cat/obj values: {} 149s Keys for categories{} 149s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 149s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 149s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 149s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 149s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]}....../usr/lib/python3.13/unittest/case.py:606: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif2goodtest_1.2.cif' mode='w' encoding='UTF-8'> 149s if method() is not None: 149s ResourceWarning: Enable tracemalloc to get the object allocation traceback 151s ......... 151s Writing Test, 151s WARNING: following blocks not output: ['savelevel1', 'savelevel2'] 151s The comma is ok if, the quotes 151s are ok 151s Writing Test, 151s All blocks output. 151s Result: [['i', 4.2], ['j', 1.5], ['lmnop', -4.5]] 151s ['Real', 'Real', 'Real'] 151s ['Real', ['Integer', 'Real'], 'Real'] 151s CIF_CORE3.0.06 is a DDLm dictionary 151s Import mode All applied to following frames 151s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 151s COM_VAL1.4.05 is a DDLm dictionary 151s Import mode All applied to following frames 151s [] 151s Loopable cats:[] 151s Expansion list:{} 151s Expansion cat/obj values: {} 151s Keys for categories{} 151s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 151s TEMPL_ATTR1.4.08 is a DDLm dictionary 151s Import mode All applied to following frames 151s [] 151s Loopable cats:[] 151s Expansion list:{} 151s Expansion cat/obj values: {} 151s Keys for categories{} 151s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 151s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 151s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 151s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 151s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 151s Doing full dictionary initialisation 151s Target id: _geom_contact.distance 151s Found explicit loop category alias: c for geom_contact 151s Found category used as item tag: subscribing 151s Set sub_subject to atom_site 151s Target id: _cell.vector_b 151s Target id: _cell_measurement_refln.hkl 151s Found explicit loop category alias: c for cell_measurement_refln 151s Target id: model_site 151s Found category used as item tag: subscribing 151s Set sub_subject to atom_type 151s Found category used as item tag: subscribing 151s Set sub_subject to atom_type 151s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 151s atomlist = list() 151s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 151s print('names in cat = %s' % repr(__pyallitems)) 151s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 151s print('names in cat -> %s' % repr(__pycitems)) 151s if len(__pycitems)==0: 151s __pydummy = ciffile['_atom_site.label'] 151s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 151s print('After category creation, names in cat ->' + repr(__pycitems)) 151s 151s __loop_range1 = range(len(ciffile[__pycitems[0]])) 151s for __pi1 in __loop_range1: 151s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 151s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 151s 151s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 151s 151s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 151s 151s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 151s 151s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 151s 151s 151s molelist = list() 151s dmin = ciffile['_geom.bond_distance_min'] 151s m = 0 151s n = 0 151s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 151s if m1!=0: 151s continue 151s 151s m = drel_runtime.aug_add(m,1) 151s 151s n = drel_runtime.aug_add(n,1) 151s 151s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 151s 151s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 151s 151s while True: 151s connect = "no" 151s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 151s if m2!=m: 151s continue 151s 151s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 151s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 151s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 151s print('names in cat = %s' % repr(__pyallitems)) 151s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 151s print('names in cat -> %s' % repr(__pycitems)) 151s if len(__pycitems)==0: 151s __pydummy = ciffile['_space_group_symop.id'] 151s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 151s print('After category creation, names in cat ->' + repr(__pycitems)) 151s 151s __loop_range2 = range(len(ciffile[__pycitems[0]])) 151s for ns in __loop_range2: 151s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 151s bxyz,tran = Closest( axyz,a2,ciffile) 151s 151s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 151s 151s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 151s 151s if d>dmin and d", 'SyntaxError()') 151s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 151s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 151s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 151s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 151s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 151s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 151s tok = call_errorfunc(self.errorfunc, errtoken, self) 151s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 151s r = errorfunc(token) 151s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 151s raise SyntaxError 151s None 151s Target id: _space_group_symop.rt 151s Target id: _atom_sites_fract_transform.vector 151s Found explicit loop category alias: t for atom_sites_fract_transform 151s Target id: _refln.intensity_calc 151s Target id: _atom_type_scat.dispersion_imag 151s Found explicit loop category alias: q for atom_type_scat 151s Target id: _refln.a_calc 151s Target id: _atom_type.number_in_cell 151s Found explicit loop category alias: t for atom_type 151s Target id: _atom_type_scat.cromer_mann_coeffs 151s Found explicit loop category alias: t for atom_type_scat 151s Target id: _cell.reciprocal_length_b 151s Target id: _model_site.adp_matrix_beta 151s Found explicit loop category alias: m for model_site 151s Set sub_subject to atom_site 151s Set sub_subject to space_group_symop 151s Target id: _cell.reciprocal_angle_beta 151s Found explicit loop category alias: c for cell 151s Target id: _cell.reciprocal_length_a 151s Target id: _geom_hbond.distance_ha 151s Found explicit loop category alias: g for geom_hbond 151s Found category used as item tag: subscribing 151s Set sub_subject to atom_site 151s Found category used as item tag: subscribing 151s Set sub_subject to atom_site 151s Target id: _exptl_crystal.f_000 151s Target id: _cell.reciprocal_angle_gamma 151s Found explicit loop category alias: c for cell 151s Target id: _refln.sin_theta_over_lambda 151s Found explicit loop category alias: r for refln 151s Target id: _diffrn_orient_refln.hkl 151s Found explicit loop category alias: a for diffrn_orient_refln 151s Target id: _cell.reciprocal_vector_c 151s Found explicit loop category alias: c for cell 151s Target id: _space_group.crystal_system 151s Target id: _atom_sites_fract_transform.matrix 151s Found explicit loop category alias: a for atom_sites_fract_transform 151s Target id: geom_contact 151s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 151s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 151s print('names in cat = %s' % repr(__pyallitems)) 151s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 151s print('names in cat -> %s' % repr(__pycitems)) 151s if len(__pycitems)==0: 151s __pydummy = ciffile['_model_site.label'] 151s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 151s print('After category creation, names in cat ->' + repr(__pycitems)) 151s 151s __loop_range1 = range(len(ciffile[__pycitems[0]])) 151s for __pi1 in __loop_range1: 151s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 151s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 151s 151s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 151s print('names in cat = %s' % repr(__pyallitems)) 151s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 151s print('names in cat -> %s' % repr(__pycitems)) 151s if len(__pycitems)==0: 151s __pydummy = ciffile['_model_site.label'] 151s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 151s print('After category creation, names in cat ->' + repr(__pycitems)) 151s 151s __loop_range2 = range(len(ciffile[__pycitems[0]])) 151s for __pi2 in __loop_range2: 151s if ciffile["_model_site.symop"][__pi2]!='1_555': 151s continue 151s 151s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 151s 151s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 151s 151s label = ciffile["_model_site.label"][__pi2] 151s 151s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 151s print('names in cat = %s' % repr(__pyallitems)) 151s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 151s print('names in cat -> %s' % repr(__pycitems)) 151s if len(__pycitems)==0: 151s __pydummy = ciffile['_space_group_symop.id'] 151s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 151s print('After category creation, names in cat ->' + repr(__pycitems)) 151s 151s __loop_range3 = range(len(ciffile[__pycitems[0]])) 151s for ns in __loop_range3: 151s 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]) 151s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 151s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 151s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 151s tran = list( StarList([i,j,k])) 151s bxyz = drel_runtime.drel_add(axyz,tran) 151s 151s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 151s 151s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 151s 151s if dradc: 151s continue 151s 151s 151s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 151s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 151s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 151s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 151s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 151s 151s 151s 151s 151s 151s 151s 151s 151s 151s 151s 151s 151s Target id: _exptl_crystal.colour 151s Target id: _cell.reciprocal_vector_a 151s Found explicit loop category alias: c for cell 151s Target id: _atom_sites_cartn_transform.mat_31 151s Target id: _refln.f_squared_meas_su 151s Target id: _cell.vector_a 151s Target id: _reflns_shell.d_res_limits 151s Found explicit loop category alias: s for reflns_shell 151s Target id: _refine_diff.density_rms 151s Target id: _atom_sites_cartn_transform.matrix 151s Target id: _atom_site_aniso.matrix_b 151s Found explicit loop category alias: a for atom_site_aniso 151s Target id: _geom_angle.value 151s Found explicit loop category alias: a for geom_angle 151s Found category used as item tag: subscribing 151s Set sub_subject to atom_site 151s Target id: _refln.f_meas 151s Target id: _refln.hkl 151s Found explicit loop category alias: r for refln 151s Target id: _refln.f_complex 151s Found explicit loop category alias: r for refln 151s Found category used as item tag: subscribing 151s Set sub_subject to atom_type_scat 151s Target id: _refine_ls.f_calc_precision 151s Target id: _diffrn_refln.hkl 151s Found explicit loop category alias: a for diffrn_refln 151s Target id: _space_group.multiplicity 151s Target id: _atom_type.key 151s Target id: _atom_sites_cartn_transform.mat_33 151s Target id: _model_site.fract_xyz 151s Found explicit loop category alias: m for model_site 151s Found category used as item tag: subscribing 151s Set sub_subject to atom_site 151s Target id: _refln.f_squared_calc 151s Target id: _atom_site_aniso.matrix_u 151s Found explicit loop category alias: a for atom_site_aniso 151s Target id: _atom_site.cartn_xyz 151s Found explicit loop category alias: a for atom_site 151s Target id: _atom_site_aniso.type_symbol 151s Target id: _refln.f_calc 151s Target id: _refine_ls.r_factor_all 151s Target id: _atom_sites_cartn_transform.mat_21 151s Target id: _model_site.radius_contact 151s Found explicit loop category alias: m for model_site 151s Found category used as item tag: subscribing 151s Set sub_subject to atom_type 151s Target id: _cell.atomic_mass 151s Target id: _geom_bond.distance 151s Found explicit loop category alias: b for geom_bond 151s Found category used as item tag: subscribing 151s Set sub_subject to atom_site 151s Target id: _atom_sites_cartn_transform.mat_13 151s Target id: _atom_sites_cartn_transform.vector 151s Target id: _geom_hbond.angle_dha 151s Found explicit loop category alias: a for geom_hbond 151s Found category used as item tag: subscribing 151s Set sub_subject to atom_site 151s Target id: _model_site.type_symbol 151s Target id: _atom_site.fract_xyz 151s Found explicit loop category alias: a for atom_site 151s Target id: _cell.reciprocal_metric_tensor 151s Found explicit loop category alias: c for cell 151s Target id: _refln.phase_calc 151s Target id: _cell.orthogonal_matrix 151s Found explicit loop category alias: c for cell 151s Target id: _diffrn_reflns_transf_matrix.tij 151s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 151s Target id: _refine_diff.density_min 151s Target id: _model_site.radius_bond 151s Found explicit loop category alias: m for model_site 151s Found category used as item tag: subscribing 151s Set sub_subject to atom_type 151s Target id: _atom_type_scat.hi_ang_fox_coeffs 151s Found explicit loop category alias: t for atom_type_scat 151s Target id: _space_group_symop.id 151s Target id: _atom_site.type_symbol 151s Target id: _refln.a_meas 151s Target id: _space_group_symop.t 151s Target id: _atom_sites_cartn_transform.mat_12 151s Target id: _diffrn_standard_refln.hkl 151s Found explicit loop category alias: d for diffrn_standard_refln 151s Target id: _atom_site.site_symmetry_multiplicity 151s Found explicit loop category alias: a for atom_site 151s Target id: _reflns.limit_max 151s Found explicit loop category alias: t for reflns 151s Target id: _diffrn_reflns.limit_max 151s Found explicit loop category alias: t for diffrn_reflns 151s Target id: _atom_site.tensor_beta 151s Found explicit loop category alias: a for atom_site 151s Target id: _refine_diff.density_max 151s Target id: _refln.d_spacing 151s Target id: atom_type 151s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 151s typelist = list() 151s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 151s print('names in cat = %s' % repr(__pyallitems)) 151s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 151s print('names in cat -> %s' % repr(__pycitems)) 151s if len(__pycitems)==0: 151s __pydummy = ciffile['_atom_site.label'] 151s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 151s print('After category creation, names in cat ->' + repr(__pycitems)) 151s 151s __loop_range1 = range(len(ciffile[__pycitems[0]])) 151s for __pi1 in __loop_range1: 151s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 151s if type not in typelist: 151s typelist = drel_runtime.aug_append(typelist,type) 151s 151s 151s 151s for type in copy(typelist): 151s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 151s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 151s 151s 151s 151s Target id: geom_bond 151s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 151s dmin = ciffile['_geom.bond_distance_min'] 151s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 151s print('names in cat = %s' % repr(__pyallitems)) 151s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 151s print('names in cat -> %s' % repr(__pycitems)) 151s if len(__pycitems)==0: 151s __pydummy = ciffile['_model_site.label'] 151s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 151s print('After category creation, names in cat ->' + repr(__pycitems)) 151s 151s __loop_range1 = range(len(ciffile[__pycitems[0]])) 151s for i in __loop_range1: 151s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 151s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 151s print('names in cat = %s' % repr(__pyallitems)) 151s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 151s print('names in cat -> %s' % repr(__pycitems)) 151s if len(__pycitems)==0: 151s __pydummy = ciffile['_model_site.label'] 151s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 151s print('After category creation, names in cat ->' + repr(__pycitems)) 151s 151s __loop_range2 = range(len(ciffile[__pycitems[0]])) 151s for j in __loop_range2: 151s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 151s continue 151s 151s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 151s 151s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 151s continue 151s 151s 151s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 151s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 151s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 151s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 151s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 151s 151s 151s 151s 151s 151s 151s Target id: _geom_hbond.distance_da 151s Found explicit loop category alias: g for geom_hbond 151s Found category used as item tag: subscribing 151s Set sub_subject to atom_site 151s Found category used as item tag: subscribing 151s Set sub_subject to atom_site 151s Target id: _exptl_crystal_face.hkl 151s Found explicit loop category alias: f for exptl_crystal_face 151s Target id: _space_group_symop.r 151s Target id: _cell.metric_tensor 151s Found explicit loop category alias: c for cell 151s Target id: _space_group_symop.seitz_matrix 151s Target id: _atom_sites_cartn_transform.mat_22 151s Target id: geom_angle 151s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 151s dmin = ciffile['_geom.bond_distance_min'] 151s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 151s print('names in cat = %s' % repr(__pyallitems)) 151s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 151s print('names in cat -> %s' % repr(__pycitems)) 151s if len(__pycitems)==0: 151s __pydummy = ciffile['_model_site.label'] 151s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 151s print('After category creation, names in cat ->' + repr(__pycitems)) 151s 151s __loop_range1 = range(len(ciffile[__pycitems[0]])) 151s for i in __loop_range1: 151s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 151s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 151s print('names in cat = %s' % repr(__pyallitems)) 151s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 151s print('names in cat -> %s' % repr(__pycitems)) 151s if len(__pycitems)==0: 151s __pydummy = ciffile['_model_site.label'] 151s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 151s print('After category creation, names in cat ->' + repr(__pycitems)) 151s 151s __loop_range2 = range(len(ciffile[__pycitems[0]])) 151s for j in __loop_range2: 151s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 151s continue 151s 151s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 151s 151s d1 = numpy.linalg.norm( v1) 151s 151s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 151s continue 151s 151s 151s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 151s 151s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 151s print('names in cat = %s' % repr(__pyallitems)) 151s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 151s print('names in cat -> %s' % repr(__pycitems)) 151s if len(__pycitems)==0: 151s __pydummy = ciffile['_model_site.label'] 151s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 151s print('After category creation, names in cat ->' + repr(__pycitems)) 151s 151s __loop_range3 = range(len(ciffile[__pycitems[0]])) 151s __loop_range3 = [a for a in __loop_range3 if a > j] 151s for k in __loop_range3: 151s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 151s continue 151s 151s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 151s 151s d2 = numpy.linalg.norm( v2) 151s 151s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 151s continue 151s 151s 151s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 151s 151s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 151s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 151s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 151s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 151s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 151s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 151s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 151s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 151s 151s 151s 151s 151s 151s 151s 151s 151s Target id: _refln.form_factor_table 151s Found explicit loop category alias: r for refln 151s 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 }'] 151s 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 }'] 151s 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 }"] 151s 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 }"] 151s 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 }"]: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. 151s /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. 151s return numpy.matrix(input_arg),True 151s /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. 151s return matrix(data, dtype=dtype, copy=False) 151s 151s 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 }"] 151s 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 }'] 151s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 151s def SeitzFromJones (j,ciffile): 151s joneschrs = "123456xyz/,+- " 151s 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') 151s 151s axis = 0 151s 151s sign = 1 151s 151s inum = 0 151s 151s for i in range(0,numpy.subtract(len( j),1)+1,1): 151s c = j[i] 151s if c not in joneschrs: 151s print( 'illegal char in symmetry xyz') 151s 151s 151s if c==' ': 151s continue 151s 151s 151s if c==',': 151s axis = drel_runtime.aug_add(axis,1) 151s inum = 0 151s 151s sign = 1 151s 151s 151s elif c=='+': 151s sign = drel_runtime.drel_dot(+1,1) 151s 151s elif c=='-': 151s sign = drel_runtime.drel_dot(-1,1) 151s 151s elif c=='x': 151s s[axis,0] = sign 151s 151s elif c=='y': 151s s[axis,1] = sign 151s 151s elif c=='z': 151s s[axis,2] = sign 151s 151s else: 151s if inum==0: 151s m = int( c) 151s 151s if inum==1 and c!='/': 151s print( 'illegal num in symmetry xyz') 151s 151s 151s if inum==2: 151s n = int( c) 151s if n==5: 151s print( 'illegal translation in symmetry xyz') 151s 151s 151s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 151s 151s sign = 1 151s 151s 151s 151s inum = drel_runtime.aug_add(inum,1) 151s 151s 151s 151s 151s 151s SeitzFromJones = s 151s 151s 151s return SeitzFromJones 151s 151s Set sub_subject to space_group_symop 151s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 151s def SymEquiv (c,x,ciffile): 151s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 151s 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)) 151s 151s 151s return SymEquiv 151s 151s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 151s def Symop (n,t,ciffile): 151s d = drel_runtime.drel_add(t,5) 151s 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])) 151s 151s 151s return Symop 151s 151s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 151s def SymKey (s,ciffile): 151s if s=='.': 151s n = 1 151s 151s else: 151s n = int( s[0]) 151s 151s SymKey = n 151s 151s 151s return SymKey 151s 151s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 151s def AtomType (s,ciffile): 151s m = len( s) 151s n = 1 151s 151s if m>1 and s[1] not in '0123456789': 151s n = 2 151s 151s 151s if m>2 and s[2] in '+-': 151s n = 3 151s 151s 151s if m>3 and s[3] in '+-': 151s n = 4 151s 151s 151s AtomType = s[0:n] 151s 151s 151s return AtomType 151s 151s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 151s def SymLat (s,ciffile): 151s if s[0]==' ': 151s v = StarList([5,5,5]) 151s 151s else: 151s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 151s 151s SymLat = numpy.subtract(v,5) 151s 151s 151s return SymLat 151s 151s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 151s def Closest (v,w,ciffile): 151s d = numpy.subtract(v,w) 151s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 151s 151s Closest = list( [drel_runtime.drel_add(v,t),t]) 151s 151s 151s return Closest 151s 151s _cell.volume: is_value False provide_value False value '635.3' 151s CalcOldAlias target is '635.3' 151s All recursive calls will set allow_defaults to False 151s Recursion watch: call stack: ['_cell_volume'] 151s Aliases for _cell_volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 151s Executing function for _cell.volume: 151s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a'] 151s Aliases for _cell.vector_a: [] 151s Executing function for _cell.vector_a: 151s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 151s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 151s Executing function for _cell.orthogonal_matrix: 151s _cell.length_a: is_value False provide_value True value '11.520(12)' 151s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 151s Multiply 11.52 and 0.9998942911478927 151s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 151s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 151s Executing function for _cell.reciprocal_angle_gamma: 151s _cell.angle_alpha: is_value False provide_value True value '90.00000' 151s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 151s Multiply 6.123233995736766e-17 and -0.014539825647274367 151s _cell.angle_gamma: is_value False provide_value True value '90.00000' 151s _cell.angle_alpha: is_value False provide_value True value '90.00000' 151s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 151s Multiply 1.0 and 0.9998942911478927 151s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 151s Multiply 11.518782234023725 and 1.0 151s _cell.length_a: is_value False provide_value True value '11.520(12)' 151s Multiply -1 and 11.52 151s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 151s Multiply -11.52 and 0.9998942911478927 151s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 151s Multiply -11.518782234023725 and -1.6081226496766364e-16 151s _cell.length_b: is_value False provide_value True value '11.210(11)' 151s _cell.angle_alpha: is_value False provide_value True value '90.00000' 151s Multiply 11.21 and 1.0 151s _cell.length_a: is_value False provide_value True value '11.520(12)' 151s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 151s Multiply 11.52 and -0.014539825647274367 151s _cell.length_b: is_value False provide_value True value '11.210(11)' 151s _cell.angle_alpha: is_value False provide_value True value '90.00000' 151s Multiply 11.21 and 6.123233995736766e-17 151s _cell.length_c: is_value False provide_value True value '4.920(5)' 151s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 151s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 151s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 151s Recursion watch: call stack: ['_cell_volume', '_cell.vector_b'] 151s Aliases for _cell.vector_b: [] 151s Executing function for _cell.vector_b: 151s _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]] 151s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 151s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 151s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 151s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 151s Recursion watch: call stack: ['_cell_volume', '_cell.vector_c'] 153s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])]. 153s Executing function for _cell.vector_c: 153s _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]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 153s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 153s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 153s Set _cell_volume to derived value 635.2977003095574 153s CIF_CORE3.0.06 is a DDLm dictionary 153s Import mode All applied to following frames 153s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 153s COM_VAL1.4.05 is a DDLm dictionary 153s Import mode All applied to following frames 153s [] 153s Loopable cats:[] 153s Expansion list:{} 153s Expansion cat/obj values: {} 153s Keys for categories{} 153s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 153s TEMPL_ATTR1.4.08 is a DDLm dictionary 153s Import mode All applied to following frames 153s [] 153s Loopable cats:[] 153s Expansion list:{} 153s Expansion cat/obj values: {} 153s Keys for categories{} 153s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 153s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 153s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 153s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 153s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 153s Doing full dictionary initialisation 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: _cell.vector_b 153s Target id: _cell_measurement_refln.hkl 153s Found explicit loop category alias: c for cell_measurement_refln 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.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 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.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 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", '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 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 File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 153s r = errorfunc(token) 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: _space_group_symop.rt 153s Target id: _atom_sites_fract_transform.vector 153s Found explicit loop category alias: t for atom_sites_fract_transform 153s Target id: _refln.intensity_calc 153s Target id: _atom_type_scat.dispersion_imag 153s Found explicit loop category alias: q for atom_type_scat 153s Target id: _refln.a_calc 153s Target id: _atom_type.number_in_cell 153s Found explicit loop category alias: t for atom_type 153s Target id: _atom_type_scat.cromer_mann_coeffs 153s Found explicit loop category alias: t for atom_type_scat 153s Target id: _cell.reciprocal_length_b 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: _cell.reciprocal_angle_beta 153s Found explicit loop category alias: c for cell 153s Target id: _cell.reciprocal_length_a 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: _exptl_crystal.f_000 153s Target id: _cell.reciprocal_angle_gamma 153s Found explicit loop category alias: c for cell 153s Target id: _refln.sin_theta_over_lambda 153s Found explicit loop category alias: r for refln 153s Target id: _diffrn_orient_refln.hkl 153s Found explicit loop category alias: a for diffrn_orient_refln 153s Target id: _cell.reciprocal_vector_c 153s Found explicit loop category alias: c for cell 153s Target id: _space_group.crystal_system 153s Target id: _atom_sites_fract_transform.matrix 153s Found explicit loop category alias: a for atom_sites_fract_transform 153s Target id: geom_contact 153s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 153s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 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: _exptl_crystal.colour 153s Target id: _cell.reciprocal_vector_a 153s Found explicit loop category alias: c for cell 153s Target id: _atom_sites_cartn_transform.mat_31 153s Target id: _refln.f_squared_meas_su 153s Target id: _cell.vector_a 153s Target id: _reflns_shell.d_res_limits 153s Found explicit loop category alias: s for reflns_shell 153s Target id: _refine_diff.density_rms 153s Target id: _atom_sites_cartn_transform.matrix 153s Target id: _atom_site_aniso.matrix_b 153s Found explicit loop category alias: a for atom_site_aniso 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: _refln.f_meas 153s Target id: _refln.hkl 153s Found explicit loop category alias: r for refln 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: _refine_ls.f_calc_precision 153s Target id: _diffrn_refln.hkl 153s Found explicit loop category alias: a for diffrn_refln 153s Target id: _space_group.multiplicity 153s Target id: _atom_type.key 153s Target id: _atom_sites_cartn_transform.mat_33 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: _refln.f_squared_calc 153s Target id: _atom_site_aniso.matrix_u 153s Found explicit loop category alias: a for atom_site_aniso 153s Target id: _atom_site.cartn_xyz 153s Found explicit loop category alias: a for atom_site 153s Target id: _atom_site_aniso.type_symbol 153s Target id: _refln.f_calc 153s Target id: _refine_ls.r_factor_all 153s Target id: _atom_sites_cartn_transform.mat_21 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: _cell.atomic_mass 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: _atom_sites_cartn_transform.mat_13 153s Target id: _atom_sites_cartn_transform.vector 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: _model_site.type_symbol 153s Target id: _atom_site.fract_xyz 153s Found explicit loop category alias: a for atom_site 153s Target id: _cell.reciprocal_metric_tensor 153s Found explicit loop category alias: c for cell 153s Target id: _refln.phase_calc 153s Target id: _cell.orthogonal_matrix 153s Found explicit loop category alias: c for cell 153s Target id: _diffrn_reflns_transf_matrix.tij 153s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 153s Target id: _refine_diff.density_min 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: _atom_type_scat.hi_ang_fox_coeffs 153s Found explicit loop category alias: t for atom_type_scat 153s Target id: _space_group_symop.id 153s Target id: _atom_site.type_symbol 153s Target id: _refln.a_meas 153s Target id: _space_group_symop.t 153s Target id: _atom_sites_cartn_transform.mat_12 153s Target id: _diffrn_standard_refln.hkl 153s Found explicit loop category alias: d for diffrn_standard_refln 153s Target id: _atom_site.site_symmetry_multiplicity 153s Found explicit loop category alias: a for atom_site 153s Target id: _reflns.limit_max 153s Found explicit loop category alias: t for reflns 153s Target id: _diffrn_reflns.limit_max 153s Found explicit loop category alias: t for diffrn_reflns 153s Target id: _atom_site.tensor_beta 153s Found explicit loop category alias: a for atom_site 153s Target id: _refine_diff.density_max 153s Target id: _refln.d_spacing 153s Target id: atom_type 153s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 153s typelist = list() 153s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 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 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: 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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: _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: _exptl_crystal_face.hkl 153s Found explicit loop category alias: f for exptl_crystal_face 153s Target id: _space_group_symop.r 153s Target id: _cell.metric_tensor 153s Found explicit loop category alias: c for cell 153s Target id: _space_group_symop.seitz_matrix 153s Target id: _atom_sites_cartn_transform.mat_22 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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: _refln.form_factor_table 153s Found explicit loop category alias: r for refln 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 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 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 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 }"] 154s 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 }"] 154s 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 }"] 154s 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 }'] 154s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 154s def SeitzFromJones (j,ciffile): 154s joneschrs = "123456xyz/,+- " 154s 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') 154s 154s axis = 0 154s 154s sign = 1 154s 154s inum = 0 154s 154s for i in range(0,numpy.subtract(len( j),1)+1,1): 154s c = j[i] 154s if c not in joneschrs: 154s print( 'illegal char in symmetry xyz') 154s 154s 154s if c==' ': 154s continue 154s 154s 154s if c==',': 154s axis = drel_runtime.aug_add(axis,1) 154s inum = 0 154s 154s sign = 1 154s 154s 154s elif c=='+': 154s sign = drel_runtime.drel_dot(+1,1) 154s 154s elif c=='-': 154s sign = drel_runtime.drel_dot(-1,1) 154s 154s elif c=='x': 154s s[axis,0] = sign 154s 154s elif c=='y': 154s s[axis,1] = sign 154s 154s elif c=='z': 154s s[axis,2] = sign 154s 154s else: 154s if inum==0: 154s m = int( c) 154s 154s if inum==1 and c!='/': 154s print( 'illegal num in symmetry xyz') 154s 154s 154s if inum==2: 154s n = int( c) 154s if n==5: 154s print( 'illegal translation in symmetry xyz') 154s 154s 154s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 154s 154s sign = 1 154s 154s 154s 154s inum = drel_runtime.aug_add(inum,1) 154s 154s 154s 154s 154s 154s SeitzFromJones = s 154s 154s 154s return SeitzFromJones 154s 154s Set sub_subject to space_group_symop 154s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 154s def SymEquiv (c,x,ciffile): 154s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 154s 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)) 154s 154s 154s return SymEquiv 154s 154s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 154s def Symop (n,t,ciffile): 154s d = drel_runtime.drel_add(t,5) 154s 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])) 154s 154s 154s return Symop 154s 154s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 154s def SymKey (s,ciffile): 154s if s=='.': 154s n = 1 154s 154s else: 154s n = int( s[0]) 154s 154s SymKey = n 154s 154s 154s return SymKey 154s 154s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 154s def AtomType (s,ciffile): 154s m = len( s) 154s n = 1 154s 154s if m>1 and s[1] not in '0123456789': 154s n = 2 154s 154s 154s if m>2 and s[2] in '+-': 154s n = 3 154s 154s 154s if m>3 and s[3] in '+-': 154s n = 4 154s 154s 154s AtomType = s[0:n] 154s 154s 154s return AtomType 154s 154s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 154s def SymLat (s,ciffile): 154s if s[0]==' ': 154s v = StarList([5,5,5]) 154s 154s else: 154s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 154s 154s SymLat = numpy.subtract(v,5) 154s 154s 154s return SymLat 154s 154s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 154s def Closest (v,w,ciffile): 154s d = numpy.subtract(v,w) 154s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 154s 154s Closest = list( [drel_runtime.drel_add(v,t),t]) 154s 154s 154s return Closest 154s 154s All recursive calls will set allow_defaults to False 154s Recursion watch: call stack: ['model_site'] 154s Aliases for model_site: [] 154s **Tried pullbacks, obtained for MODEL {} 154s Executing function for model_site: 154s names in cat = {'_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.fract_y', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site_aniso.B_22', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.occupancy_su'} 154s names in cat -> ['_atom_site.fract_y', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site_aniso.U_33', '_atom_site.fract_x', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.fract_z'] 154s _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)'] 154s Recursion watch: call stack: ['model_site', '_atom_site.fract_xyz'] 154s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 154s Executing function for _atom_site.fract_xyz: 154s _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)'] 154s _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)'] 154s _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)'] 154s Function passed variables 0.5505 0.6374 0.1605 154s Function passed variables 0.4009 0.5162 0.229 154s Function passed variables 0.2501 0.5707 0.6014 154s Function passed variables 0.417 0.693 0.4954 154s Function passed variables 0.3145 0.6704 0.6425 154s Function passed variables 0.2789 0.7488 0.8378 154s Function passed variables 0.3417 0.8529 0.8859 154s Function passed variables 0.4445 0.8778 0.7425 154s Function passed variables 0.4797 0.7975 0.5487 154s Function passed variables 0.4549 0.6092 0.2873 154s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.adp_type', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.fract_z'] 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.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_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']} 154s 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]] 154s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix'] 154s Aliases for _atom_sites_cartn_transform.matrix: [] 154s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 154s Executing function for _atom_sites_cartn_transform.matrix: 154s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11'] 154s Aliases for _atom_sites_cartn_transform.mat_11: [] 154s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 154s Executing function for _atom_sites_cartn_transform.mat_11: 154s _cell.length_a: is_value False provide_value True value '11.520(12)' 154s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 154s Multiply 11.52 and 0.9998942911478927 154s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11', '_cell.reciprocal_angle_gamma'] 154s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 154s Executing function for _cell.reciprocal_angle_gamma: 154s _cell.angle_alpha: is_value False provide_value True value '90.00000' 154s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 154s Multiply 6.123233995736766e-17 and -0.014539825647274367 154s _cell.angle_gamma: is_value False provide_value True value '90.00000' 154s _cell.angle_alpha: is_value False provide_value True value '90.00000' 154s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 154s Multiply 1.0 and 0.9998942911478927 154s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 154s Multiply 11.518782234023725 and 1.0 154s Set _atom_sites_cartn_transform.mat_11 to derived value 11.518782234023725 154s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_12'] 154s Aliases for _atom_sites_cartn_transform.mat_12: [] 154s Executing function for _atom_sites_cartn_transform.mat_12: 154s Set _atom_sites_cartn_transform.mat_12 to derived value 0.0 154s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_13'] 154s Aliases for _atom_sites_cartn_transform.mat_13: [] 154s Executing function for _atom_sites_cartn_transform.mat_13: 154s Set _atom_sites_cartn_transform.mat_13 to derived value 0.0 154s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_21'] 154s Aliases for _atom_sites_cartn_transform.mat_21: [] 154s Executing function for _atom_sites_cartn_transform.mat_21: 154s _cell.length_a: is_value False provide_value True value '11.520(12)' 154s Multiply -1 and 11.52 154s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 154s Multiply -11.52 and 0.9998942911478927 154s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 154s Multiply -11.518782234023725 and -1.6081226496766364e-16 154s Set _atom_sites_cartn_transform.mat_21 to derived value 1.8523614607226397e-15 154s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_22'] 154s Aliases for _atom_sites_cartn_transform.mat_22: [] 154s Executing function for _atom_sites_cartn_transform.mat_22: 154s _cell.length_b: is_value False provide_value True value '11.210(11)' 154s _cell.angle_alpha: is_value False provide_value True value '90.00000' 154s Multiply 11.21 and 1.0 154s Set _atom_sites_cartn_transform.mat_22 to derived value 11.21 154s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_23'] 154s Aliases for _atom_sites_cartn_transform.mat_23: [] 154s Executing function for _atom_sites_cartn_transform.mat_23: 154s Set _atom_sites_cartn_transform.mat_23 to derived value 0.0 154s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_31'] 154s Aliases for _atom_sites_cartn_transform.mat_31: [] 154s Executing function for _atom_sites_cartn_transform.mat_31: 154s _cell.length_a: is_value False provide_value True value '11.520(12)' 154s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 154s Multiply 11.52 and -0.014539825647274367 154s Set _atom_sites_cartn_transform.mat_31 to derived value -0.1674987914566007 154s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_32'] 154s Aliases for _atom_sites_cartn_transform.mat_32: [] 154s Executing function for _atom_sites_cartn_transform.mat_32: 154s _cell.length_b: is_value False provide_value True value '11.210(11)' 154s _cell.angle_alpha: is_value False provide_value True value '90.00000' 154s Multiply 11.21 and 6.123233995736766e-17 154s Set _atom_sites_cartn_transform.mat_32 to derived value 6.864145309220915e-16 154s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_33'] 154s Aliases for _atom_sites_cartn_transform.mat_33: [] 154s Executing function for _atom_sites_cartn_transform.mat_33: 154s _cell.length_c: is_value False provide_value True value '4.920(5)' 154s Set _atom_sites_cartn_transform.mat_33 to derived value 4.92 154s 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]] 154s 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] 154s Recursion watch: call stack: ['model_site', '_atom_site.type_symbol'] 154s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 154s Executing function for _atom_site.type_symbol: 154s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 154s Function passed variables 'o1' 154s Function passed variables 'o2' 154s Function passed variables 'o3' 154s Function passed variables 'c1' 154s Function passed variables 'c2' 154s Function passed variables 'c3' 154s Function passed variables 'c4' 154s Function passed variables 'c5' 154s Function passed variables 'c6' 154s Function passed variables 'c7' 154s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.adp_type', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.fract_z'] 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.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 154s 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']} 154s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 154s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 154s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 154s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 154s Keyed packet: ['o', 0, 15.999, 12.0] 154s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 154s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 154s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 154s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 154s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 154s Derivation of _atom_type.radius_bond failed, None returned 154s Warning: no way of deriving item model_site, allow_defaults is False 154s All recursive calls will set allow_defaults to True 154s Recursion watch: call stack: ['model_site'] 154s Aliases for model_site: [] 154s **Tried pullbacks, obtained for MODEL {} 154s Executing function for model_site: 154s names in cat = {'_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.fract_y', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site_aniso.B_22', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.occupancy_su'} 154s names in cat -> ['_atom_site.fract_y', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site_aniso.U_33', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.fract_z'] 154s _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)'] 154s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+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 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 154s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 154s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 154s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 154s Keyed packet: ['o', 0, 15.999, 12.0] 154s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 154s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 154s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 154s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 154s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 154s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.oxidation_number', '_atom_type.atomic_mass'] 154s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 154s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 154s 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']} 154s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 154s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 154s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 154s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 154s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74] 154s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 154s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 154s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 154s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 154s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 154s Keyed packet: ['o', 0, 15.999, 12.0, 0.74] 154s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 154s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 154s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s Recursion watch: call stack: ['model_site', '_atom_type.radius_contact'] 154s Aliases for _atom_type.radius_contact: [('_atom_type.radius_contact', ['_atom_type.radius_contact', '_atom_type_radius_contact'])] 154s Executing function for _atom_type.radius_contact: 154s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 154s Function passed variables 0.74 154s Function passed variables 0.77 154s Function passed variables 0.37 154s Adding _atom_type.radius_contact, found pre-existing names: ['_atom_type.symbol', '_atom_type.radius_bond', '_atom_type.number_in_cell', '_atom_type.oxidation_number', '_atom_type.atomic_mass'] 154s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 154s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 154s 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']} 154s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 154s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 154s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 154s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 154s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 154s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 154s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 154s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+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 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 154s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 154s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 154s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 154s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 154s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 154s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 154s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 154s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 154s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 154s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 154s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 154s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 154s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 154s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 154s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 154s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 154s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 154s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 154s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+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 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 154s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 154s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 154s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 154s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 154s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 154s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 154s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 154s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 154s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 154s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 154s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 154s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 154s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 154s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 154s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 154s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 154s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 154s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 154s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+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 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 154s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 154s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 154s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 154s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 154s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 154s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 154s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 154s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 154s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 154s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 154s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 154s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 154s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 154s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 154s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 154s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 154s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 154s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 154s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+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 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 154s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 154s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 154s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 154s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 154s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 154s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 154s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 154s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 154s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 154s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 154s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 154s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 154s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 154s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 154s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 154s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 154s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 154s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 154s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+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 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 154s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 154s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 154s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 154s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 154s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 154s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 154s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 154s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 154s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 154s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 154s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 154s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 154s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 154s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 154s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 154s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 154s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 154s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 154s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+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 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 154s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 154s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 154s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 154s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 154s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 154s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 154s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 154s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 154s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 154s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 154s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 154s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 154s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 154s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 154s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 154s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 154s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 154s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 154s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+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 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 154s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 154s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 154s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 154s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 154s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 154s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 154s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 154s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 154s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 154s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 154s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 154s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 154s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 154s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 154s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 154s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 154s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 154s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 154s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+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 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 154s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 154s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 154s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 154s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 154s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 154s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 154s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 154s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 154s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 154s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 154s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 154s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 154s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 154s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 154s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 154s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 154s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 154s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 154s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+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 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 154s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 154s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 154s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 154s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 154s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 154s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 154s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 154s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 154s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 154s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 154s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 154s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 154s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 154s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62]: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. 154s 154s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 154s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 154s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 154s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 154s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 154s Recursion watch: call stack: ['model_site', '_geom.bond_distance_min'] 154s Aliases for _geom.bond_distance_min: [('_geom.bond_distance_min', ['_geom.bond_distance_min'])] 154s **Tried pullbacks, obtained for geom {} 154s Set _geom.bond_distance_min to derived value 0.2 154s 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]] 154s Recursion watch: call stack: ['model_site', '_geom.bond_distance_incr'] 154s Aliases for _geom.bond_distance_incr: [('_geom.bond_distance_incr', ['_geom.bond_distance_incr'])] 154s Set _geom.bond_distance_incr to derived value 0.2 154s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.operation_xyz'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s Recursion watch: call stack: ['model_site', '_space_group_symop.r'] 154s Aliases for _space_group_symop.r: [] 154s Executing function for _space_group_symop.r: 154s Recursion watch: call stack: ['model_site', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 154s Aliases for _space_group_symop.seitz_matrix: [] 154s Executing function for _space_group_symop.seitz_matrix: 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s Function passed variables '+x,+y,+z' 154s Multiply 1 and 1 154s Multiply 1 and 1 154s Multiply 1 and 1 154s Function passed variables '1/2-x,1/2+y,-z' 154s Multiply 1 and 1 154s Multiply -1 and 1 154s Multiply 1 and 1 154s Multiply 1 and 1 154s Multiply -1 and 1 154s Function passed variables '-x,-y,-z' 154s Multiply -1 and 1 154s Multiply -1 and 1 154s Multiply -1 and 1 154s Function passed variables '1/2+x,1/2-y,+z' 154s Multiply 1 and 1 154s Multiply 1 and 1 154s Multiply 1 and 1 154s Multiply -1 and 1 154s Multiply 1 and 1 154s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 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 True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 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']} 154s 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]]] 154s 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]] 154s 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]] 154s 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]] 154s 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]] 154s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 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.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s 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']} 154s 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]]] 154s 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]) 154s Recursion watch: call stack: ['model_site', '_space_group_symop.t'] 154s Aliases for _space_group_symop.t: [] 154s Executing function for _space_group_symop.t: 154s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 Function passed variables array([[1., 0., 0., 0.], 154s [0., 1., 0., 0.], 154s [0., 0., 1., 0.], 154s [0., 0., 0., 1.]]) 154s Function passed variables array([[-1. , 0. , 0. , 0.5], 154s [ 0. , 1. , 0. , 0.5], 154s [ 0. , 0. , -1. , 0. ], 154s [ 0. , 0. , 0. , 1. ]]) 154s Function passed variables array([[-1., 0., 0., 0.], 154s [ 0., -1., 0., 0.], 154s [ 0., 0., -1., 0.], 154s [ 0., 0., 0., 1.]]) 154s Function passed variables array([[ 1. , 0. , 0. , 0.5], 154s [ 0. , -1. , 0. , 0.5], 154s [ 0. , 0. , 1. , 0. ], 154s [ 0. , 0. , 0. , 1. ]]) 154s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 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.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 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']} 154s 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]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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 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]] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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 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]] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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 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]] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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 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]] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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 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]] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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 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]] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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 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]] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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 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]] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 154s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 154s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 155s 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]] 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 155s 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]] 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 155s 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]] 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 155s 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]] 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 155s 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]] 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 155s 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]] 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 155s 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]] 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 155s 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]] 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 155s 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]] 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 155s _geom.bond_distance_incr: is_value True provide_value True value 0.2 155s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 155s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 155s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[1., 0., 0.], 155s [0., 1., 0.], 155s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., 1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[-1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 155s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 155s Multiply array([[ 1., 0., 0.], 155s [ 0., -1., 0.], 155s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 155s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 155s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 155s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 155s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 155s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 155s Adding _model_site.label, found pre-existing names: [] 155s _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'] 155s _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'] 155s _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'] 155s 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']} 155s Adding _model_site.symop, found pre-existing names: ['_model_site.label'] 155s _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'] 155s _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'] 155s 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']} 155s Adding _model_site.fract_xyz, found pre-existing names: ['_model_site.label', '_model_site.symop'] 155s _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'] 155s _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]] 155s 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']} 155s Adding _model_site.Cartn_xyz, found pre-existing names: ['_model_site.label', '_model_site.fract_xyz', '_model_site.symop'] 155s _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'] 155s _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]] 155s 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']} 155s Adding _model_site.radius_bond, found pre-existing names: ['_model_site.label', '_model_site.cartn_xyz', '_model_site.fract_xyz', '_model_site.symop'] 155s _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'] 155s _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] 155s 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']} 155s Adding _model_site.radius_contact, found pre-existing names: ['_model_site.label', '_model_site.cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.symop'] 155s _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'] 155s _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] 155s 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']} 155s Adding _model_site.index, found pre-existing names: ['_model_site.label', '_model_site.cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.symop'] 155s _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'] 155s _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] 155s 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']} 155s Adding _model_site.mole_index, found pre-existing names: ['_model_site.label', '_model_site.cartn_xyz', '_model_site.index', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.symop'] 155s _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'] 155s _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] 155s 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']} 155s Fixing item order for [] 155s 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]} 155s **Updated block: 155s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 155s _chemical_formula.weight: is_value False provide_value False value '132.07' 155s _space_group.crystal_system: is_value False provide_value False value 'monoclinic' 155s _space_group.name_h-m_full: is_value False provide_value False value 'P_1_21/a_1' 155s _space_group.name_hall: is_value False provide_value False value '-p_2yab' 155s _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'] 155s _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]]] 155s _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]]] 155s _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]] 155s _cell.length_a: is_value False provide_value False value '11.520(12)' 155s _cell.length_b: is_value False provide_value False value '11.210(11)' 155s _cell.length_c: is_value False provide_value False value '4.920(5)' 155s _cell.angle_alpha: is_value False provide_value False value '90.00000' 155s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 155s _cell.angle_gamma: is_value False provide_value False value '90.00000' 155s _cell.volume: is_value False provide_value False value '635.3' 155s _cell.formula_units_z: is_value False provide_value False value '4' 155s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 155s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 155s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 155s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 155s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 155s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 155s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 155s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 155s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 155s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 155s Turning [0.74, 0.77, 0.37] into string 155s _atom_type.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.62] 155s Turning [1.99, 2.02, 1.62] into string 155s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 155s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 155s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 155s _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'] 155s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 155s _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)'] 155s _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)'] 155s _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)'] 155s _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)'] 155s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 155s _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'] 155s _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]] 155s _atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 155s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 155s _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)'] 155s _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)'] 155s _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)'] 155s _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)'] 155s _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)'] 155s _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)'] 155s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 155s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 155s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 155s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 155s _refln.f_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 155s _cell.reciprocal_angle_gamma: is_value True provide_value False value 90.00000000000001 155s Turning 90.00000000000001 into string 155s _atom_sites_cartn_transform.mat_11: is_value True provide_value False value 11.518782234023725 155s Turning 11.518782234023725 into string 155s _atom_sites_cartn_transform.mat_12: is_value True provide_value False value 0.0 155s Turning 0.0 into string 155s _atom_sites_cartn_transform.mat_13: is_value True provide_value False value 0.0 155s Turning 0.0 into string 155s _atom_sites_cartn_transform.mat_21: is_value True provide_value False value 1.8523614607226397e-15 155s Turning 1.8523614607226397e-15 into string 155s _atom_sites_cartn_transform.mat_22: is_value True provide_value False value 11.21 155s Turning 11.21 into string 155s _atom_sites_cartn_transform.mat_23: is_value True provide_value False value 0.0 155s Turning 0.0 into string 155s _atom_sites_cartn_transform.mat_31: is_value True provide_value False value -0.1674987914566007 155s Turning -0.1674987914566007 into string 155s _atom_sites_cartn_transform.mat_32: is_value True provide_value False value 6.864145309220915e-16 155s Turning 6.864145309220915e-16 into string 155s _atom_sites_cartn_transform.mat_33: is_value True provide_value False value 4.92 155s Turning 4.92 into string 155s _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]] 155s _geom.bond_distance_min: is_value True provide_value False value 0.2 155s Turning 0.2 into string 155s _geom.bond_distance_incr: is_value True provide_value False value 0.2 155s Turning 0.2 into string 155s _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'] 155s _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'] 155s _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]] 155s _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]] 155s _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] 155s 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 155s _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] 155s 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 155s _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] 155s Turning [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] into string 155s _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] 155s Turning [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] into string 155s 155s _chemical_formula.sum 'C7 H6 O3' 155s _chemical_formula.weight 132.07 155s _space_group.crystal_system monoclinic 155s _space_group.name_H-M_full P_1_21/a_1 155s _space_group.name_Hall -p_2yab 155s loop_ 155s _space_group_symop.operation_xyz 155s _space_group_symop.seitz_matrix 155s _space_group_symop.r 155s _space_group_symop.t 155s '+x,+y,+z' [[1.0 0.0 0.0 0.0] 155s [0.0 1.0 0.0 0.0] 155s [0.0 0.0 1.0 0.0] 155s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 155s [0.0 1.0 0.0] 155s [0.0 0.0 1.0]] [0.0 0.0 0.0] 155s '1/2-x,1/2+y,-z' [[-1.0 0.0 0.0 0.5] 155s [0.0 1.0 0.0 0.5] 155s [0.0 0.0 -1.0 0.0] 155s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 155s [0.0 1.0 0.0] 155s [0.0 0.0 -1.0]] [0.5 0.5 0.0] 155s '-x,-y,-z' [[-1.0 0.0 0.0 0.0] 155s [0.0 -1.0 0.0 0.0] 155s [0.0 0.0 -1.0 0.0] 155s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 155s [0.0 -1.0 0.0] 155s [0.0 0.0 -1.0]] [0.0 0.0 0.0] 155s '1/2+x,1/2-y,+z' [[1.0 0.0 0.0 0.5] 155s [0.0 -1.0 0.0 0.5] 155s [0.0 0.0 1.0 0.0] 155s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 155s [0.0 -1.0 0.0] 155s [0.0 0.0 1.0]] [0.5 0.5 0.0] 155s _cell.length_a 11.520(12) 155s _cell.length_b 11.210(11) 155s _cell.length_c 4.920(5) 155s _cell.angle_alpha 90.00000 155s _cell.angle_beta 90.8331(5) 155s _cell.angle_gamma 90.00000 155s _cell.volume 635.3 155s _cell.formula_units_Z 4 155s _exptl_crystal.density_diffrn 1.444 155s _exptl_crystal.density_meas 1.234 155s _diffrn_radiation.type 'Cu K\a' 155s loop_ 155s _diffrn_radiation_wavelength.id 155s _diffrn_radiation_wavelength.value 155s lambda1 1.5418 155s loop_ 155s _atom_type.symbol 155s _atom_type.oxidation_number 155s _atom_type.atomic_mass 155s _atom_type.number_in_cell 155s _atom_type.radius_bond 155s _atom_type.radius_contact 155s O 0 15.999 12 0.74 1.99 155s C 0 12.011 28 0.77 2.02 155s H 0 1.008 24 0.37 1.62 155s loop_ 155s _atom_type_scat.symbol 155s _atom_type_scat.dispersion_real 155s _atom_type_scat.dispersion_imag 155s _atom_type_scat.source 155s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 155s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 155s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 155s loop_ 155s _atom_site.label 155s _atom_site.fract_x 155s _atom_site.fract_y 155s _atom_site.fract_z 155s _atom_site.U_iso_or_equiv 155s _atom_site.adp_type 155s _atom_site.occupancy 155s _atom_site.fract_xyz 155s _atom_site.type_symbol 155s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 155s [0.5505 0.6374 0.1605] o 155s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 [0.4009 0.5162 0.229] o 155s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 [0.2501 0.5707 0.6014] o 155s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 [0.417 0.693 0.4954] c 155s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 [0.3145 0.6704 0.6425] c 155s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 [0.2789 0.7488 0.8378] c 155s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 [0.3417 0.8529 0.8859] c 155s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 [0.4445 0.8778 0.7425] c 155s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 [0.4797 0.7975 0.5487] c 155s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 [0.4549 0.6092 0.2873] c 155s loop_ 155s _atom_site_aniso.label 155s _atom_site_aniso.U_11 155s _atom_site_aniso.U_22 155s _atom_site_aniso.U_33 155s _atom_site_aniso.U_12 155s _atom_site_aniso.U_13 155s _atom_site_aniso.U_23 155s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 155s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 155s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 155s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 155s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 155s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 155s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 155s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 155s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 155s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 155s loop_ 155s _refln.index_h 155s _refln.index_k 155s _refln.index_l 155s _refln.F_meas 155s _refln.F_calc 155s 0 0 3 26.557 23.993 155s 0 1 1 33.109 32.058 155s 1 1 1 9.008 6.604 155s _cell.reciprocal_angle_gamma 90.00000000000001 155s _atom_sites_cartn_transform.mat_11 11.518782234023725 155s _atom_sites_cartn_transform.mat_12 0.0 155s _atom_sites_cartn_transform.mat_13 0.0 155s _atom_sites_cartn_transform.mat_21 1.8523614607226397e-15 155s _atom_sites_cartn_transform.mat_22 11.21 155s _atom_sites_cartn_transform.mat_23 0.0 155s _atom_sites_cartn_transform.mat_31 -0.1674987914566007 155s _atom_sites_cartn_transform.mat_32 6.864145309220915e-16 155s _atom_sites_cartn_transform.mat_33 4.92 155s _atom_sites_cartn_transform.matrix [[11.518782234023725 0.0 0.0] 155s [1.8523614607226397e-15 11.21 0.0] 155s [-0.1674987914566007 6.864145309220915e-16 155s 4.92]] 155s _geom.bond_distance_min 0.2 155s _geom.bond_distance_incr 0.2 155s loop_ 155s _model_site.label 155s _model_site.symop 155s _model_site.fract_xyz 155s _model_site.Cartn_xyz 155s _model_site.radius_bond 155s _model_site.radius_contact 155s _model_site.index 155s _model_site.mole_index 155s o1 1_555 [0.5505 0.6374 0.1605] [6.34108961983006 155s 7.145254000000001 155s 0.6974519153031418] 0.74 1.99 155s 1 1 155s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 155s 1.3373207997663927] 0.77 2.02 2 1 155s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 155s 1.0595297345050492] 0.74 1.99 3 1 155s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 155s 2.367521003962598] 0.77 2.02 4 1 155s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 155s 3.1084216300868994] 0.77 2.02 5 1 155s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 155s 2.619254829738269] 0.77 2.02 6 1 155s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 155s 2.916996552256705] 0.74 1.99 7 1 155s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 155s 4.075260587062754] 0.77 2.02 8 1 155s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 155s 3.578646787197542] 0.77 2.02 9 1 155s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009000000002 155s 4.30139366295928] 0.77 2.02 10 1 155s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 155s 1.0595297345050492] 0.74 1.99 11 2 155s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 155s 2.916996552256705] 0.74 1.99 12 3 155s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 155s 2.367521003962598] 0.77 2.02 13 4 155s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 155s 3.1084216300868994] 0.77 2.02 14 5 155s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 155s 4.075260587062754] 0.77 2.02 15 6 155s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009000000002 155s 4.30139366295928] 0.77 2.02 16 7 155s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 155s 3.578646787197542] 0.77 2.02 17 8 155s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 155s 2.619254829738269] 0.77 2.02 18 9 155s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 157s 1.3373207997663927] 0.77 2.02 19 10 . 157s CIF_CORE3.0.06 is a DDLm dictionary 157s Import mode All applied to following frames 157s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 157s COM_VAL1.4.05 is a DDLm dictionary 157s Import mode All applied to following frames 157s [] 157s Loopable cats:[] 157s Expansion list:{} 157s Expansion cat/obj values: {} 157s Keys for categories{} 157s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 157s TEMPL_ATTR1.4.08 is a DDLm dictionary 157s Import mode All applied to following frames 157s [] 157s Loopable cats:[] 157s Expansion list:{} 157s Expansion cat/obj values: {} 157s Keys for categories{} 157s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 157s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 157s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 157s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 157s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 157s Doing full dictionary initialisation 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: _cell.vector_b 157s Target id: _cell_measurement_refln.hkl 157s Found explicit loop category alias: c for cell_measurement_refln 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.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 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.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 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", '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 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 File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 157s r = errorfunc(token) 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: _space_group_symop.rt 157s Target id: _atom_sites_fract_transform.vector 157s Found explicit loop category alias: t for atom_sites_fract_transform 157s Target id: _refln.intensity_calc 157s Target id: _atom_type_scat.dispersion_imag 157s Found explicit loop category alias: q for atom_type_scat 157s Target id: _refln.a_calc 157s Target id: _atom_type.number_in_cell 157s Found explicit loop category alias: t for atom_type 157s Target id: _atom_type_scat.cromer_mann_coeffs 157s Found explicit loop category alias: t for atom_type_scat 157s Target id: _cell.reciprocal_length_b 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: _cell.reciprocal_angle_beta 157s Found explicit loop category alias: c for cell 157s Target id: _cell.reciprocal_length_a 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: _exptl_crystal.f_000 157s Target id: _cell.reciprocal_angle_gamma 157s Found explicit loop category alias: c for cell 157s Target id: _refln.sin_theta_over_lambda 157s Found explicit loop category alias: r for refln 157s Target id: _diffrn_orient_refln.hkl 157s Found explicit loop category alias: a for diffrn_orient_refln 157s Target id: _cell.reciprocal_vector_c 157s Found explicit loop category alias: c for cell 157s Target id: _space_group.crystal_system 157s Target id: _atom_sites_fract_transform.matrix 157s Found explicit loop category alias: a for atom_sites_fract_transform 157s Target id: geom_contact 157s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 157s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 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: _exptl_crystal.colour 157s Target id: _cell.reciprocal_vector_a 157s Found explicit loop category alias: c for cell 157s Target id: _atom_sites_cartn_transform.mat_31 157s Target id: _refln.f_squared_meas_su 157s Target id: _cell.vector_a 157s Target id: _reflns_shell.d_res_limits 157s Found explicit loop category alias: s for reflns_shell 157s Target id: _refine_diff.density_rms 157s Target id: _atom_sites_cartn_transform.matrix 157s Target id: _atom_site_aniso.matrix_b 157s Found explicit loop category alias: a for atom_site_aniso 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: _refln.f_meas 157s Target id: _refln.hkl 157s Found explicit loop category alias: r for refln 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: _refine_ls.f_calc_precision 157s Target id: _diffrn_refln.hkl 157s Found explicit loop category alias: a for diffrn_refln 157s Target id: _space_group.multiplicity 157s Target id: _atom_type.key 157s Target id: _atom_sites_cartn_transform.mat_33 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: _refln.f_squared_calc 157s Target id: _atom_site_aniso.matrix_u 157s Found explicit loop category alias: a for atom_site_aniso 157s Target id: _atom_site.cartn_xyz 157s Found explicit loop category alias: a for atom_site 157s Target id: _atom_site_aniso.type_symbol 157s Target id: _refln.f_calc 157s Target id: _refine_ls.r_factor_all 157s Target id: _atom_sites_cartn_transform.mat_21 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: _cell.atomic_mass 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: _atom_sites_cartn_transform.mat_13 157s Target id: _atom_sites_cartn_transform.vector 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: _model_site.type_symbol 157s Target id: _atom_site.fract_xyz 157s Found explicit loop category alias: a for atom_site 157s Target id: _cell.reciprocal_metric_tensor 157s Found explicit loop category alias: c for cell 157s Target id: _refln.phase_calc 157s Target id: _cell.orthogonal_matrix 157s Found explicit loop category alias: c for cell 157s Target id: _diffrn_reflns_transf_matrix.tij 157s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 157s Target id: _refine_diff.density_min 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: _atom_type_scat.hi_ang_fox_coeffs 157s Found explicit loop category alias: t for atom_type_scat 157s Target id: _space_group_symop.id 157s Target id: _atom_site.type_symbol 157s Target id: _refln.a_meas 157s Target id: _space_group_symop.t 157s Target id: _atom_sites_cartn_transform.mat_12 157s Target id: _diffrn_standard_refln.hkl 157s Found explicit loop category alias: d for diffrn_standard_refln 157s Target id: _atom_site.site_symmetry_multiplicity 157s Found explicit loop category alias: a for atom_site 157s Target id: _reflns.limit_max 157s Found explicit loop category alias: t for reflns 157s Target id: _diffrn_reflns.limit_max 157s Found explicit loop category alias: t for diffrn_reflns 157s Target id: _atom_site.tensor_beta 157s Found explicit loop category alias: a for atom_site 157s Target id: _refine_diff.density_max 157s Target id: _refln.d_spacing 157s Target id: atom_type 157s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 157s typelist = list() 157s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 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 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: 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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: _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: _exptl_crystal_face.hkl 157s Found explicit loop category alias: f for exptl_crystal_face 157s Target id: _space_group_symop.r 157s Target id: _cell.metric_tensor 157s Found explicit loop category alias: c for cell 157s Target id: _space_group_symop.seitz_matrix 157s Target id: _atom_sites_cartn_transform.mat_22 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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: _refln.form_factor_table 157s Found explicit loop category alias: r for refln 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 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 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 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 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 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 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 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 '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 '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 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 '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 _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: [] 157s Executing function for _cell.vector_a: 157s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 157s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 157s Executing function for _cell.orthogonal_matrix: 157s _cell.length_a: is_value False provide_value True value '11.520(12)' 157s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 157s Multiply 11.52 and 0.9998942911478927 157s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 157s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 157s Executing function for _cell.reciprocal_angle_gamma: 157s _cell.angle_alpha: is_value False provide_value True value '90.00000' 157s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 157s Multiply 6.123233995736766e-17 and -0.014539825647274367 157s _cell.angle_gamma: is_value False provide_value True value '90.00000' 157s _cell.angle_alpha: is_value False provide_value True value '90.00000' 157s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 157s Multiply 1.0 and 0.9998942911478927 157s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 157s Multiply 11.518782234023725 and 1.0 157s _cell.length_a: is_value False provide_value True value '11.520(12)' 157s Multiply -1 and 11.52 157s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 157s Multiply -11.52 and 0.9998942911478927 157s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 157s Multiply -11.518782234023725 and -1.6081226496766364e-16 157s _cell.length_b: is_value False provide_value True value '11.210(11)' 157s _cell.angle_alpha: is_value False provide_value True value '90.00000' 157s Multiply 11.21 and 1.0 157s _cell.length_a: is_value False provide_value True value '11.520(12)' 157s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 157s Multiply 11.52 and -0.014539825647274367 157s _cell.length_b: is_value False provide_value True value '11.210(11)' 157s _cell.angle_alpha: is_value False provide_value True value '90.00000' 157s Multiply 11.21 and 6.123233995736766e-17 157s _cell.length_c: is_value False provide_value True value '4.920(5)' 157s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 157s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 157s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 157s Recursion watch: call stack: ['_cell.volume', '_cell.vector_b'] 157s Aliases for _cell.vector_b: [] 157s Executing function for _cell.vector_b: 157s _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]] 157s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 157s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 157s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 157s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 157s Recursion watch: call stack: ['_cell.volume', '_cell.vector_c'] 159s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])]. 159s Executing function for _cell.vector_c: 159s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 159s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 159s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 159s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 159s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 159s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 159s Set _cell.volume to derived value 635.2977003095574 159s Result: 635.2977003095574 Target: '635.3' 159s CIF_CORE3.0.06 is a DDLm dictionary 159s Import mode All applied to following frames 159s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 159s COM_VAL1.4.05 is a DDLm dictionary 159s Import mode All applied to following frames 159s [] 159s Loopable cats:[] 159s Expansion list:{} 159s Expansion cat/obj values: {} 159s Keys for categories{} 159s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 159s TEMPL_ATTR1.4.08 is a DDLm dictionary 159s Import mode All applied to following frames 159s [] 159s Loopable cats:[] 159s Expansion list:{} 159s Expansion cat/obj values: {} 159s Keys for categories{} 159s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 159s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 159s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 159s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 159s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 159s Doing full dictionary initialisation 159s Target id: _geom_contact.distance 159s Found explicit loop category alias: c for geom_contact 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Target id: _cell.vector_b 159s Target id: _cell_measurement_refln.hkl 159s Found explicit loop category alias: c for cell_measurement_refln 159s Target id: model_site 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_type 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_type 159s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 159s atomlist = list() 159s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_atom_site.label'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range1 = range(len(ciffile[__pycitems[0]])) 159s for __pi1 in __loop_range1: 159s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 159s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 159s 159s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 159s 159s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 159s 159s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 159s 159s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 159s 159s 159s molelist = list() 159s dmin = ciffile['_geom.bond_distance_min'] 159s m = 0 159s n = 0 159s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 159s if m1!=0: 159s continue 159s 159s m = drel_runtime.aug_add(m,1) 159s 159s n = drel_runtime.aug_add(n,1) 159s 159s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 159s 159s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 159s 159s while True: 159s connect = "no" 159s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 159s if m2!=m: 159s continue 159s 159s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 159s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 159s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_space_group_symop.id'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range2 = range(len(ciffile[__pycitems[0]])) 159s for ns in __loop_range2: 159s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 159s bxyz,tran = Closest( axyz,a2,ciffile) 159s 159s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 159s 159s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 159s 159s if d>dmin and d", 'SyntaxError()') 159s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 159s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 159s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 159s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 159s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 159s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 159s tok = call_errorfunc(self.errorfunc, errtoken, self) 159s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 159s r = errorfunc(token) 159s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 159s raise SyntaxError 159s None 159s Target id: _space_group_symop.rt 159s Target id: _atom_sites_fract_transform.vector 159s Found explicit loop category alias: t for atom_sites_fract_transform 159s Target id: _refln.intensity_calc 159s Target id: _atom_type_scat.dispersion_imag 159s Found explicit loop category alias: q for atom_type_scat 159s Target id: _refln.a_calc 159s Target id: _atom_type.number_in_cell 159s Found explicit loop category alias: t for atom_type 159s Target id: _atom_type_scat.cromer_mann_coeffs 159s Found explicit loop category alias: t for atom_type_scat 159s Target id: _cell.reciprocal_length_b 159s Target id: _model_site.adp_matrix_beta 159s Found explicit loop category alias: m for model_site 159s Set sub_subject to atom_site 159s Set sub_subject to space_group_symop 159s Target id: _cell.reciprocal_angle_beta 159s Found explicit loop category alias: c for cell 159s Target id: _cell.reciprocal_length_a 159s Target id: _geom_hbond.distance_ha 159s Found explicit loop category alias: g for geom_hbond 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Target id: _exptl_crystal.f_000 159s Target id: _cell.reciprocal_angle_gamma 159s Found explicit loop category alias: c for cell 159s Target id: _refln.sin_theta_over_lambda 159s Found explicit loop category alias: r for refln 159s Target id: _diffrn_orient_refln.hkl 159s Found explicit loop category alias: a for diffrn_orient_refln 159s Target id: _cell.reciprocal_vector_c 159s Found explicit loop category alias: c for cell 159s Target id: _space_group.crystal_system 159s Target id: _atom_sites_fract_transform.matrix 159s Found explicit loop category alias: a for atom_sites_fract_transform 159s Target id: geom_contact 159s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 159s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_model_site.label'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range1 = range(len(ciffile[__pycitems[0]])) 159s for __pi1 in __loop_range1: 159s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 159s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 159s 159s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_model_site.label'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range2 = range(len(ciffile[__pycitems[0]])) 159s for __pi2 in __loop_range2: 159s if ciffile["_model_site.symop"][__pi2]!='1_555': 159s continue 159s 159s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 159s 159s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 159s 159s label = ciffile["_model_site.label"][__pi2] 159s 159s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_space_group_symop.id'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range3 = range(len(ciffile[__pycitems[0]])) 159s for ns in __loop_range3: 159s 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]) 159s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 159s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 159s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 159s tran = list( StarList([i,j,k])) 159s bxyz = drel_runtime.drel_add(axyz,tran) 159s 159s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 159s 159s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 159s 159s if dradc: 159s continue 159s 159s 159s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 159s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 159s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 159s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 159s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 159s 159s 159s 159s 159s 159s 159s 159s 159s 159s 159s 159s 159s Target id: _exptl_crystal.colour 159s Target id: _cell.reciprocal_vector_a 159s Found explicit loop category alias: c for cell 159s Target id: _atom_sites_cartn_transform.mat_31 159s Target id: _refln.f_squared_meas_su 159s Target id: _cell.vector_a 159s Target id: _reflns_shell.d_res_limits 159s Found explicit loop category alias: s for reflns_shell 159s Target id: _refine_diff.density_rms 159s Target id: _atom_sites_cartn_transform.matrix 159s Target id: _atom_site_aniso.matrix_b 159s Found explicit loop category alias: a for atom_site_aniso 159s Target id: _geom_angle.value 159s Found explicit loop category alias: a for geom_angle 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Target id: _refln.f_meas 159s Target id: _refln.hkl 159s Found explicit loop category alias: r for refln 159s Target id: _refln.f_complex 159s Found explicit loop category alias: r for refln 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_type_scat 159s Target id: _refine_ls.f_calc_precision 159s Target id: _diffrn_refln.hkl 159s Found explicit loop category alias: a for diffrn_refln 159s Target id: _space_group.multiplicity 159s Target id: _atom_type.key 159s Target id: _atom_sites_cartn_transform.mat_33 159s Target id: _model_site.fract_xyz 159s Found explicit loop category alias: m for model_site 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Target id: _refln.f_squared_calc 159s Target id: _atom_site_aniso.matrix_u 159s Found explicit loop category alias: a for atom_site_aniso 159s Target id: _atom_site.cartn_xyz 159s Found explicit loop category alias: a for atom_site 159s Target id: _atom_site_aniso.type_symbol 159s Target id: _refln.f_calc 159s Target id: _refine_ls.r_factor_all 159s Target id: _atom_sites_cartn_transform.mat_21 159s Target id: _model_site.radius_contact 159s Found explicit loop category alias: m for model_site 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_type 159s Target id: _cell.atomic_mass 159s Target id: _geom_bond.distance 159s Found explicit loop category alias: b for geom_bond 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Target id: _atom_sites_cartn_transform.mat_13 159s Target id: _atom_sites_cartn_transform.vector 159s Target id: _geom_hbond.angle_dha 159s Found explicit loop category alias: a for geom_hbond 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Target id: _model_site.type_symbol 159s Target id: _atom_site.fract_xyz 159s Found explicit loop category alias: a for atom_site 159s Target id: _cell.reciprocal_metric_tensor 159s Found explicit loop category alias: c for cell 159s Target id: _refln.phase_calc 159s Target id: _cell.orthogonal_matrix 159s Found explicit loop category alias: c for cell 159s Target id: _diffrn_reflns_transf_matrix.tij 159s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 159s Target id: _refine_diff.density_min 159s Target id: _model_site.radius_bond 159s Found explicit loop category alias: m for model_site 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_type 159s Target id: _atom_type_scat.hi_ang_fox_coeffs 159s Found explicit loop category alias: t for atom_type_scat 159s Target id: _space_group_symop.id 159s Target id: _atom_site.type_symbol 159s Target id: _refln.a_meas 159s Target id: _space_group_symop.t 159s Target id: _atom_sites_cartn_transform.mat_12 159s Target id: _diffrn_standard_refln.hkl 159s Found explicit loop category alias: d for diffrn_standard_refln 159s Target id: _atom_site.site_symmetry_multiplicity 159s Found explicit loop category alias: a for atom_site 159s Target id: _reflns.limit_max 159s Found explicit loop category alias: t for reflns 159s Target id: _diffrn_reflns.limit_max 159s Found explicit loop category alias: t for diffrn_reflns 159s Target id: _atom_site.tensor_beta 159s Found explicit loop category alias: a for atom_site 159s Target id: _refine_diff.density_max 159s Target id: _refln.d_spacing 159s Target id: atom_type 159s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 159s typelist = list() 159s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_atom_site.label'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range1 = range(len(ciffile[__pycitems[0]])) 159s for __pi1 in __loop_range1: 159s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 159s if type not in typelist: 159s typelist = drel_runtime.aug_append(typelist,type) 159s 159s 159s 159s for type in copy(typelist): 159s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 159s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 159s 159s 159s 159s Target id: geom_bond 159s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 159s dmin = ciffile['_geom.bond_distance_min'] 159s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_model_site.label'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range1 = range(len(ciffile[__pycitems[0]])) 159s for i in __loop_range1: 159s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 159s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_model_site.label'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range2 = range(len(ciffile[__pycitems[0]])) 159s for j in __loop_range2: 159s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 159s continue 159s 159s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 159s 159s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 159s continue 159s 159s 159s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 159s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 159s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 159s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 159s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 159s 159s 159s 159s 159s 159s 159s Target id: _geom_hbond.distance_da 159s Found explicit loop category alias: g for geom_hbond 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Target id: _exptl_crystal_face.hkl 159s Found explicit loop category alias: f for exptl_crystal_face 159s Target id: _space_group_symop.r 159s Target id: _cell.metric_tensor 159s Found explicit loop category alias: c for cell 159s Target id: _space_group_symop.seitz_matrix 159s Target id: _atom_sites_cartn_transform.mat_22 159s Target id: geom_angle 159s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 159s dmin = ciffile['_geom.bond_distance_min'] 159s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_model_site.label'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range1 = range(len(ciffile[__pycitems[0]])) 159s for i in __loop_range1: 159s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 159s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_model_site.label'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range2 = range(len(ciffile[__pycitems[0]])) 159s for j in __loop_range2: 159s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 159s continue 159s 159s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 159s 159s d1 = numpy.linalg.norm( v1) 159s 159s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 159s continue 159s 159s 159s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 159s 159s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_model_site.label'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range3 = range(len(ciffile[__pycitems[0]])) 159s __loop_range3 = [a for a in __loop_range3 if a > j] 159s for k in __loop_range3: 159s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 159s continue 159s 159s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 159s 159s d2 = numpy.linalg.norm( v2) 159s 159s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 159s continue 159s 159s 159s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 159s 159s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 159s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 159s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 159s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 159s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 159s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 159s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 159s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 159s 159s 159s 159s 159s 159s 159s 159s 159s Target id: _refln.form_factor_table 159s Found explicit loop category alias: r for refln 159s 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 }'] 159s 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 }'] 159s 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 }"] 159s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 161s Keyed packet: ['Evaluation', "\n Function 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 }"]. 161s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 161s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 161s 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 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 '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 '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 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 '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 _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_scat.source', '_atom_type.electron_count', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real_mo', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.description', '_atom_type.radius_contact', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_source', '_atom_type.analytical_mass_percent', '_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.key', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_c'} 161s names in cat -> ['_atom_type_scat.source', '_atom_type_scat.dispersion_imag', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real'] 161s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 161s _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 np.float64(1.4440521391468601) 161s Result: np.float64(1.4440521391468601) Target: '1.444' 161s CIF_CORE3.0.06 is a DDLm dictionary 161s Import mode All applied to following frames 161s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 161s COM_VAL1.4.05 is a DDLm dictionary 161s Import mode All applied to following frames 161s [] 161s Loopable cats:[] 161s Expansion list:{} 161s Expansion cat/obj values: {} 161s Keys for categories{} 161s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 161s TEMPL_ATTR1.4.08 is a DDLm dictionary 161s Import mode All applied to following frames 161s [] 161s Loopable cats:[] 161s Expansion list:{} 161s Expansion cat/obj values: {} 161s Keys for categories{} 161s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 161s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 161s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 161s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 161s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 161s Doing full dictionary initialisation 161s Target id: _geom_contact.distance 161s Found explicit loop category alias: c for geom_contact 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_site 161s Target id: _cell.vector_b 161s Target id: _cell_measurement_refln.hkl 161s Found explicit loop category alias: c for cell_measurement_refln 161s Target id: model_site 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_type 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_type 161s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 161s atomlist = list() 161s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 161s print('names in cat = %s' % repr(__pyallitems)) 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('names in cat -> %s' % repr(__pycitems)) 161s if len(__pycitems)==0: 161s __pydummy = ciffile['_atom_site.label'] 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('After category creation, names in cat ->' + repr(__pycitems)) 161s 161s __loop_range1 = range(len(ciffile[__pycitems[0]])) 161s for __pi1 in __loop_range1: 161s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 161s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 161s 161s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 161s 161s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 161s 161s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 161s 161s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 161s 161s 161s molelist = list() 161s dmin = ciffile['_geom.bond_distance_min'] 161s m = 0 161s n = 0 161s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 161s if m1!=0: 161s continue 161s 161s m = drel_runtime.aug_add(m,1) 161s 161s n = drel_runtime.aug_add(n,1) 161s 161s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 161s 161s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 161s 161s while True: 161s connect = "no" 161s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 161s if m2!=m: 161s continue 161s 161s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 161s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 161s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 161s print('names in cat = %s' % repr(__pyallitems)) 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('names in cat -> %s' % repr(__pycitems)) 161s if len(__pycitems)==0: 161s __pydummy = ciffile['_space_group_symop.id'] 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('After category creation, names in cat ->' + repr(__pycitems)) 161s 161s __loop_range2 = range(len(ciffile[__pycitems[0]])) 161s for ns in __loop_range2: 161s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 161s bxyz,tran = Closest( axyz,a2,ciffile) 161s 161s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 161s 161s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 161s 161s if d>dmin and d", 'SyntaxError()') 161s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 161s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 161s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 161s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 161s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 161s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 161s tok = call_errorfunc(self.errorfunc, errtoken, self) 161s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 161s r = errorfunc(token) 161s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 161s raise SyntaxError 161s None 161s Target id: _space_group_symop.rt 161s Target id: _atom_sites_fract_transform.vector 161s Found explicit loop category alias: t for atom_sites_fract_transform 161s Target id: _refln.intensity_calc 161s Target id: _atom_type_scat.dispersion_imag 161s Found explicit loop category alias: q for atom_type_scat 161s Target id: _refln.a_calc 161s Target id: _atom_type.number_in_cell 161s Found explicit loop category alias: t for atom_type 161s Target id: _atom_type_scat.cromer_mann_coeffs 161s Found explicit loop category alias: t for atom_type_scat 161s Target id: _cell.reciprocal_length_b 161s Target id: _model_site.adp_matrix_beta 161s Found explicit loop category alias: m for model_site 161s Set sub_subject to atom_site 161s Set sub_subject to space_group_symop 161s Target id: _cell.reciprocal_angle_beta 161s Found explicit loop category alias: c for cell 161s Target id: _cell.reciprocal_length_a 161s Target id: _geom_hbond.distance_ha 161s Found explicit loop category alias: g for geom_hbond 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_site 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_site 161s Target id: _exptl_crystal.f_000 161s Target id: _cell.reciprocal_angle_gamma 161s Found explicit loop category alias: c for cell 161s Target id: _refln.sin_theta_over_lambda 161s Found explicit loop category alias: r for refln 161s Target id: _diffrn_orient_refln.hkl 161s Found explicit loop category alias: a for diffrn_orient_refln 161s Target id: _cell.reciprocal_vector_c 161s Found explicit loop category alias: c for cell 161s Target id: _space_group.crystal_system 161s Target id: _atom_sites_fract_transform.matrix 161s Found explicit loop category alias: a for atom_sites_fract_transform 161s Target id: geom_contact 161s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 161s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 161s print('names in cat = %s' % repr(__pyallitems)) 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('names in cat -> %s' % repr(__pycitems)) 161s if len(__pycitems)==0: 161s __pydummy = ciffile['_model_site.label'] 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('After category creation, names in cat ->' + repr(__pycitems)) 161s 161s __loop_range1 = range(len(ciffile[__pycitems[0]])) 161s for __pi1 in __loop_range1: 161s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 161s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 161s 161s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 161s print('names in cat = %s' % repr(__pyallitems)) 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('names in cat -> %s' % repr(__pycitems)) 161s if len(__pycitems)==0: 161s __pydummy = ciffile['_model_site.label'] 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('After category creation, names in cat ->' + repr(__pycitems)) 161s 161s __loop_range2 = range(len(ciffile[__pycitems[0]])) 161s for __pi2 in __loop_range2: 161s if ciffile["_model_site.symop"][__pi2]!='1_555': 161s continue 161s 161s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 161s 161s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 161s 161s label = ciffile["_model_site.label"][__pi2] 161s 161s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 161s print('names in cat = %s' % repr(__pyallitems)) 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('names in cat -> %s' % repr(__pycitems)) 161s if len(__pycitems)==0: 161s __pydummy = ciffile['_space_group_symop.id'] 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('After category creation, names in cat ->' + repr(__pycitems)) 161s 161s __loop_range3 = range(len(ciffile[__pycitems[0]])) 161s for ns in __loop_range3: 161s 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]) 161s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 161s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 161s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 161s tran = list( StarList([i,j,k])) 161s bxyz = drel_runtime.drel_add(axyz,tran) 161s 161s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 161s 161s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 161s 161s if dradc: 161s continue 161s 161s 161s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 161s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 161s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 161s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 161s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 161s 161s 161s 161s 161s 161s 161s 161s 161s 161s 161s 161s 161s Target id: _exptl_crystal.colour 161s Target id: _cell.reciprocal_vector_a 161s Found explicit loop category alias: c for cell 161s Target id: _atom_sites_cartn_transform.mat_31 161s Target id: _refln.f_squared_meas_su 161s Target id: _cell.vector_a 161s Target id: _reflns_shell.d_res_limits 161s Found explicit loop category alias: s for reflns_shell 161s Target id: _refine_diff.density_rms 161s Target id: _atom_sites_cartn_transform.matrix 161s Target id: _atom_site_aniso.matrix_b 161s Found explicit loop category alias: a for atom_site_aniso 161s Target id: _geom_angle.value 161s Found explicit loop category alias: a for geom_angle 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_site 161s Target id: _refln.f_meas 161s Target id: _refln.hkl 161s Found explicit loop category alias: r for refln 161s Target id: _refln.f_complex 161s Found explicit loop category alias: r for refln 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_type_scat 161s Target id: _refine_ls.f_calc_precision 161s Target id: _diffrn_refln.hkl 161s Found explicit loop category alias: a for diffrn_refln 161s Target id: _space_group.multiplicity 161s Target id: _atom_type.key 161s Target id: _atom_sites_cartn_transform.mat_33 161s Target id: _model_site.fract_xyz 161s Found explicit loop category alias: m for model_site 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_site 161s Target id: _refln.f_squared_calc 161s Target id: _atom_site_aniso.matrix_u 161s Found explicit loop category alias: a for atom_site_aniso 161s Target id: _atom_site.cartn_xyz 161s Found explicit loop category alias: a for atom_site 161s Target id: _atom_site_aniso.type_symbol 161s Target id: _refln.f_calc 161s Target id: _refine_ls.r_factor_all 161s Target id: _atom_sites_cartn_transform.mat_21 161s Target id: _model_site.radius_contact 161s Found explicit loop category alias: m for model_site 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_type 161s Target id: _cell.atomic_mass 161s Target id: _geom_bond.distance 161s Found explicit loop category alias: b for geom_bond 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_site 161s Target id: _atom_sites_cartn_transform.mat_13 161s Target id: _atom_sites_cartn_transform.vector 161s Target id: _geom_hbond.angle_dha 161s Found explicit loop category alias: a for geom_hbond 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_site 161s Target id: _model_site.type_symbol 161s Target id: _atom_site.fract_xyz 161s Found explicit loop category alias: a for atom_site 161s Target id: _cell.reciprocal_metric_tensor 161s Found explicit loop category alias: c for cell 161s Target id: _refln.phase_calc 161s Target id: _cell.orthogonal_matrix 161s Found explicit loop category alias: c for cell 161s Target id: _diffrn_reflns_transf_matrix.tij 161s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 161s Target id: _refine_diff.density_min 161s Target id: _model_site.radius_bond 161s Found explicit loop category alias: m for model_site 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_type 161s Target id: _atom_type_scat.hi_ang_fox_coeffs 161s Found explicit loop category alias: t for atom_type_scat 161s Target id: _space_group_symop.id 161s Target id: _atom_site.type_symbol 161s Target id: _refln.a_meas 161s Target id: _space_group_symop.t 161s Target id: _atom_sites_cartn_transform.mat_12 161s Target id: _diffrn_standard_refln.hkl 161s Found explicit loop category alias: d for diffrn_standard_refln 161s Target id: _atom_site.site_symmetry_multiplicity 161s Found explicit loop category alias: a for atom_site 161s Target id: _reflns.limit_max 161s Found explicit loop category alias: t for reflns 161s Target id: _diffrn_reflns.limit_max 161s Found explicit loop category alias: t for diffrn_reflns 161s Target id: _atom_site.tensor_beta 161s Found explicit loop category alias: a for atom_site 161s Target id: _refine_diff.density_max 161s Target id: _refln.d_spacing 161s Target id: atom_type 161s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 161s typelist = list() 161s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 161s print('names in cat = %s' % repr(__pyallitems)) 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('names in cat -> %s' % repr(__pycitems)) 161s if len(__pycitems)==0: 161s __pydummy = ciffile['_atom_site.label'] 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('After category creation, names in cat ->' + repr(__pycitems)) 161s 161s __loop_range1 = range(len(ciffile[__pycitems[0]])) 161s for __pi1 in __loop_range1: 161s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 161s if type not in typelist: 161s typelist = drel_runtime.aug_append(typelist,type) 161s 161s 161s 161s for type in copy(typelist): 161s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 161s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 161s 161s 161s 161s Target id: geom_bond 161s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 161s dmin = ciffile['_geom.bond_distance_min'] 161s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 161s print('names in cat = %s' % repr(__pyallitems)) 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('names in cat -> %s' % repr(__pycitems)) 161s if len(__pycitems)==0: 161s __pydummy = ciffile['_model_site.label'] 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('After category creation, names in cat ->' + repr(__pycitems)) 161s 161s __loop_range1 = range(len(ciffile[__pycitems[0]])) 161s for i in __loop_range1: 161s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 161s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 161s print('names in cat = %s' % repr(__pyallitems)) 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('names in cat -> %s' % repr(__pycitems)) 161s if len(__pycitems)==0: 161s __pydummy = ciffile['_model_site.label'] 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('After category creation, names in cat ->' + repr(__pycitems)) 161s 161s __loop_range2 = range(len(ciffile[__pycitems[0]])) 161s for j in __loop_range2: 161s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 161s continue 161s 161s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 161s 161s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 161s continue 161s 161s 161s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 161s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 161s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 161s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 161s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 161s 161s 161s 161s 161s 161s 161s Target id: _geom_hbond.distance_da 161s Found explicit loop category alias: g for geom_hbond 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_site 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_site 161s Target id: _exptl_crystal_face.hkl 161s Found explicit loop category alias: f for exptl_crystal_face 161s Target id: _space_group_symop.r 161s Target id: _cell.metric_tensor 161s Found explicit loop category alias: c for cell 161s Target id: _space_group_symop.seitz_matrix 161s Target id: _atom_sites_cartn_transform.mat_22 161s Target id: geom_angle 161s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 161s dmin = ciffile['_geom.bond_distance_min'] 161s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 161s print('names in cat = %s' % repr(__pyallitems)) 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('names in cat -> %s' % repr(__pycitems)) 161s if len(__pycitems)==0: 161s __pydummy = ciffile['_model_site.label'] 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('After category creation, names in cat ->' + repr(__pycitems)) 161s 161s __loop_range1 = range(len(ciffile[__pycitems[0]])) 161s for i in __loop_range1: 161s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 161s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 161s print('names in cat = %s' % repr(__pyallitems)) 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('names in cat -> %s' % repr(__pycitems)) 161s if len(__pycitems)==0: 161s __pydummy = ciffile['_model_site.label'] 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('After category creation, names in cat ->' + repr(__pycitems)) 161s 161s __loop_range2 = range(len(ciffile[__pycitems[0]])) 161s for j in __loop_range2: 161s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 161s continue 161s 161s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 161s 161s d1 = numpy.linalg.norm( v1) 161s 161s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 161s continue 161s 161s 161s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 161s 161s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 161s print('names in cat = %s' % repr(__pyallitems)) 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('names in cat -> %s' % repr(__pycitems)) 161s if len(__pycitems)==0: 161s __pydummy = ciffile['_model_site.label'] 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('After category creation, names in cat ->' + repr(__pycitems)) 161s 161s __loop_range3 = range(len(ciffile[__pycitems[0]])) 161s __loop_range3 = [a for a in __loop_range3 if a > j] 161s for k in __loop_range3: 161s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 161s continue 161s 161s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 161s 161s d2 = numpy.linalg.norm( v2) 161s 161s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 161s continue 161s 161s 161s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 161s 161s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 161s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 161s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 161s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 161s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 161s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 161s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 161s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 161s 161s 161s 161s 161s 161s 161s 161s 161s Target id: _refln.form_factor_table 161s Found explicit loop category alias: r for refln 161s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 161s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 161s 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 SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 161s Keyed packet: ['Evaluation', "\n Function 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 }"] 161s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 161s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 161s 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 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 '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 '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 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 '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 _model_site.adp_eigen_system: is_value False provide_value True value ['?', '?'] 161s All recursive calls will set allow_defaults to False 161s Recursion watch: call stack: ['_model_site.adp_eigen_system'] 161s Aliases for _model_site.adp_eigen_system: [] 161s Executing function for _model_site.adp_eigen_system: 161s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta'] 161s Aliases for _model_site.adp_matrix_beta: [('_model_site.adp_matrix_beta', ['_model_site.adp_matrix_beta'])] 161s Executing function for _model_site.adp_matrix_beta: 161s _model_site.label: is_value False provide_value True value ['o1', 'o2'] 161s _model_site.symop: is_value False provide_value True value ['1_555', '1_555'] 161s Function passed variables 'o1' '1_555' 161s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 161s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 161s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 161s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 161s _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)'] 161s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 161s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 161s Keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0] 161s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 161s _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)'] 161s _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)'] 161s _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)'] 161s _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)'] 161s _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)'] 161s _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)'] 161s Keyed packet: ['o1', 0.029, 0.033, 0.043, -0.008, 0.017, -0.007] 161s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.id'] 161s Aliases for _space_group_symop.id: [('_space_group_symop.id', ['_space_group_symop.id', '_space_group_symop_id', '_symmetry_equiv.pos_site_id'])] 161s Executing function for _space_group_symop.id: 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s Function passed variables 0 161s Function passed variables 1 161s Function passed variables 2 161s Function passed variables 3 161s Adding _space_group_symop.id, found pre-existing names: ['_space_group_symop.operation_xyz'] 161s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 161s 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']} 161s Set _space_group_symop.id to derived value [1, 2, 3, 4] 161s Test key is [1, 2, 3, 4] 161s Getting packet for key 1 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 161s Keyed packet: ['+x,+y,+z', 1] 161s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R'] 161s Aliases for _space_group_symop.R: [] 161s Executing function for _space_group_symop.R: 161s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R', '_space_group_symop.seitz_matrix'] 161s Aliases for _space_group_symop.seitz_matrix: [] 161s Executing function for _space_group_symop.seitz_matrix: 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s Function passed variables '+x,+y,+z' 161s Multiply 1 and 1 161s Multiply 1 and 1 161s Multiply 1 and 1 161s Function passed variables '1/2-x,1/2+y,-z' 161s Multiply 1 and 1 161s Multiply -1 and 1 161s Multiply 1 and 1 161s Multiply 1 and 1 161s Multiply -1 and 1 161s Function passed variables '-x,-y,-z' 161s Multiply -1 and 1 161s Multiply -1 and 1 161s Multiply -1 and 1 161s Function passed variables '1/2+x,1/2-y,+z' 161s Multiply 1 and 1 161s Multiply 1 and 1 161s Multiply 1 and 1 161s Multiply -1 and 1 161s Multiply 1 and 1 161s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.id'] 161s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 161s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.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']} 161s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 161s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 161s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 161s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 161s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 161s Adding _space_group_symop.R, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix'] 161s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.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']} 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 161s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 161s [0., 1., 0., 0.], 161s [0., 0., 1., 0.], 161s [0., 0., 0., 1.]]), array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]])] 161s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta'] 161s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 161s Executing function for _atom_site.tensor_beta: 161s _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.B_23', '_atom_site_aniso.B_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su'} 162s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 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.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_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_22', '_atom_site_aniso.label', '_atom_site_aniso.u_23', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33'] 162s _atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 162s _atom_site_aniso.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 np.float64(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 np.float64(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 np.float64(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.B_23', '_atom_site_aniso.B_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su'} 162s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 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 _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.B_23', '_atom_site_aniso.B_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su'} 162s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 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 _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.B_23', '_atom_site_aniso.B_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su'} 162s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 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 _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.B_23', '_atom_site_aniso.B_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su'} 162s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 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 _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.B_23', '_atom_site_aniso.B_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su'} 162s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 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 _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.B_23', '_atom_site_aniso.B_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su'} 162s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 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 _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.B_23', '_atom_site_aniso.B_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su'} 162s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 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 _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.B_23', '_atom_site_aniso.B_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su'} 162s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 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 _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.adp_type', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.fract_z'] 162s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 162s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-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.operation_xyz', '_space_group_symop.id', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 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.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 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.label', '_model_site.symop'] 162s _model_site.label: is_value False provide_value False value ['o1', 'o2'] 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]]] 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', '_model_site.adp_matrix_beta'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 162s 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]]] 162s Function passed variables [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 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 [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 162s Multiply matrix([[ 0.04969466, -0.01408649, 0.06820999], 162s [-0.01370887, 0.05810675, -0.02808647], 162s [ 0.0284118 , -0.01212214, 0.17155753]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 162s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 162s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 162s Multiply 2 and 9.869604401089358 162s 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]] 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], 163s [-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]]. 163s Multiply matrix([[ 5.65490924e-02, -9.34427827e-18, 1.92518387e-03], 163s [-1.30220844e-33, 5.81067512e-02, -2.09831779e-17], 163s [-1.81722620e-17, -5.65137526e-18, 1.32393634e-01]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 163s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 163s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 163s Multiply 2 and 9.869604401089358 163s Adding _model_site.adp_eigen_system, found pre-existing names: ['_model_site.label', '_model_site.adp_matrix_beta', '_model_site.symop'] 163s _model_site.label: is_value False provide_value False value ['o1', 'o2'] 163s _model_site.adp_eigen_system: is_value False provide_value True value [[[0.05786242151335414, 0.5376595500338931, -0.8426389638684547, 0.029694861980634892], [0.02940788698366437, 0.7520572535414279, 0.4951907721656436, 0.43496664993734624], [0.01724769599659315, -0.3812244688540808, -0.21153173693961594, 0.8999567926374207]], [[0.032999128154941965, 0.5703832356240883, -0.8031621479525393, 0.0], [0.03299912815494196, -0.8213786973856795, -0.5957604922250749, 0.0], [0.03299912815494194, 0.0, 0.0, -1.0]]] 163s 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']} 163s Set _model_site.adp_eigen_system to derived value [[[0.05786242151335414, 0.5376595500338931, -0.8426389638684547, 0.029694861980634892], [0.02940788698366437, 0.7520572535414279, 0.4951907721656436, 0.43496664993734624], [0.01724769599659315, -0.3812244688540808, -0.21153173693961594, 0.8999567926374207]], [[0.032999128154941965, 0.5703832356240883, -0.8031621479525393, 0.0], [0.03299912815494196, -0.8213786973856795, -0.5957604922250749, 0.0], [0.03299912815494194, 0.0, 0.0, -1.0]]] 163s adp eigensystem is: [[[0.05786242151335414, 0.5376595500338931, -0.8426389638684547, 0.029694861980634892], [0.02940788698366437, 0.7520572535414279, 0.4951907721656436, 0.43496664993734624], [0.01724769599659315, -0.3812244688540808, -0.21153173693961594, 0.8999567926374207]], [[0.032999128154941965, 0.5703832356240883, -0.8031621479525393, 0.0], [0.03299912815494196, -0.8213786973856795, -0.5957604922250749, 0.0], [0.03299912815494194, 0.0, 0.0, -1.0]]] 163s CIF_CORE3.0.06 is a DDLm dictionary 163s Import mode All applied to following frames 163s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 163s COM_VAL1.4.05 is a DDLm dictionary 163s Import mode All applied to following frames 163s [] 163s Loopable cats:[] 163s Expansion list:{} 163s Expansion cat/obj values: {} 163s Keys for categories{} 163s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 163s TEMPL_ATTR1.4.08 is a DDLm dictionary 163s Import mode All applied to following frames 163s [] 163s Loopable cats:[] 163s Expansion list:{} 163s Expansion cat/obj values: {} 163s Keys for categories{} 163s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 163s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 163s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 163s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 164s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 164s Doing full dictionary initialisation 164s Target id: _geom_contact.distance 164s Found explicit loop category alias: c for geom_contact 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_site 164s Target id: _cell.vector_b 164s Target id: _cell_measurement_refln.hkl 164s Found explicit loop category alias: c for cell_measurement_refln 164s Target id: model_site 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_type 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_type 164s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 164s atomlist = list() 164s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_atom_site.label'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range1 = range(len(ciffile[__pycitems[0]])) 164s for __pi1 in __loop_range1: 164s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 164s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 164s 164s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 164s 164s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 164s 164s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 164s 164s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 164s 164s 164s molelist = list() 164s dmin = ciffile['_geom.bond_distance_min'] 164s m = 0 164s n = 0 164s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 164s if m1!=0: 164s continue 164s 164s m = drel_runtime.aug_add(m,1) 164s 164s n = drel_runtime.aug_add(n,1) 164s 164s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 164s 164s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 164s 164s while True: 164s connect = "no" 164s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 164s if m2!=m: 164s continue 164s 164s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 164s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 164s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_space_group_symop.id'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range2 = range(len(ciffile[__pycitems[0]])) 164s for ns in __loop_range2: 164s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 164s bxyz,tran = Closest( axyz,a2,ciffile) 164s 164s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 164s 164s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 164s 164s if d>dmin and d", 'SyntaxError()') 164s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 164s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 164s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 164s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 164s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 164s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 164s tok = call_errorfunc(self.errorfunc, errtoken, self) 164s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 164s r = errorfunc(token) 164s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 164s raise SyntaxError 164s None 164s Target id: _space_group_symop.rt 164s Target id: _atom_sites_fract_transform.vector 164s Found explicit loop category alias: t for atom_sites_fract_transform 164s Target id: _refln.intensity_calc 164s Target id: _atom_type_scat.dispersion_imag 164s Found explicit loop category alias: q for atom_type_scat 164s Target id: _refln.a_calc 164s Target id: _atom_type.number_in_cell 164s Found explicit loop category alias: t for atom_type 164s Target id: _atom_type_scat.cromer_mann_coeffs 164s Found explicit loop category alias: t for atom_type_scat 164s Target id: _cell.reciprocal_length_b 164s Target id: _model_site.adp_matrix_beta 164s Found explicit loop category alias: m for model_site 164s Set sub_subject to atom_site 164s Set sub_subject to space_group_symop 164s Target id: _cell.reciprocal_angle_beta 164s Found explicit loop category alias: c for cell 164s Target id: _cell.reciprocal_length_a 164s Target id: _geom_hbond.distance_ha 164s Found explicit loop category alias: g for geom_hbond 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_site 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_site 164s Target id: _exptl_crystal.f_000 164s Target id: _cell.reciprocal_angle_gamma 164s Found explicit loop category alias: c for cell 164s Target id: _refln.sin_theta_over_lambda 164s Found explicit loop category alias: r for refln 164s Target id: _diffrn_orient_refln.hkl 164s Found explicit loop category alias: a for diffrn_orient_refln 164s Target id: _cell.reciprocal_vector_c 164s Found explicit loop category alias: c for cell 164s Target id: _space_group.crystal_system 164s Target id: _atom_sites_fract_transform.matrix 164s Found explicit loop category alias: a for atom_sites_fract_transform 164s Target id: geom_contact 164s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 164s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_model_site.label'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range1 = range(len(ciffile[__pycitems[0]])) 164s for __pi1 in __loop_range1: 164s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 164s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 164s 164s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_model_site.label'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range2 = range(len(ciffile[__pycitems[0]])) 164s for __pi2 in __loop_range2: 164s if ciffile["_model_site.symop"][__pi2]!='1_555': 164s continue 164s 164s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 164s 164s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 164s 164s label = ciffile["_model_site.label"][__pi2] 164s 164s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_space_group_symop.id'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range3 = range(len(ciffile[__pycitems[0]])) 164s for ns in __loop_range3: 164s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 164s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 164s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 164s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 164s tran = list( StarList([i,j,k])) 164s bxyz = drel_runtime.drel_add(axyz,tran) 164s 164s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 164s 164s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 164s 164s if dradc: 164s continue 164s 164s 164s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 164s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 164s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 164s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 164s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 164s 164s 164s 164s 164s 164s 164s 164s 164s 164s 164s 164s 164s Target id: _exptl_crystal.colour 164s Target id: _cell.reciprocal_vector_a 164s Found explicit loop category alias: c for cell 164s Target id: _atom_sites_cartn_transform.mat_31 164s Target id: _refln.f_squared_meas_su 164s Target id: _cell.vector_a 164s Target id: _reflns_shell.d_res_limits 164s Found explicit loop category alias: s for reflns_shell 164s Target id: _refine_diff.density_rms 164s Target id: _atom_sites_cartn_transform.matrix 164s Target id: _atom_site_aniso.matrix_b 164s Found explicit loop category alias: a for atom_site_aniso 164s Target id: _geom_angle.value 164s Found explicit loop category alias: a for geom_angle 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_site 164s Target id: _refln.f_meas 164s Target id: _refln.hkl 164s Found explicit loop category alias: r for refln 164s Target id: _refln.f_complex 164s Found explicit loop category alias: r for refln 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_type_scat 164s Target id: _refine_ls.f_calc_precision 164s Target id: _diffrn_refln.hkl 164s Found explicit loop category alias: a for diffrn_refln 164s Target id: _space_group.multiplicity 164s Target id: _atom_type.key 164s Target id: _atom_sites_cartn_transform.mat_33 164s Target id: _model_site.fract_xyz 164s Found explicit loop category alias: m for model_site 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_site 164s Target id: _refln.f_squared_calc 164s Target id: _atom_site_aniso.matrix_u 164s Found explicit loop category alias: a for atom_site_aniso 164s Target id: _atom_site.cartn_xyz 164s Found explicit loop category alias: a for atom_site 164s Target id: _atom_site_aniso.type_symbol 164s Target id: _refln.f_calc 164s Target id: _refine_ls.r_factor_all 164s Target id: _atom_sites_cartn_transform.mat_21 164s Target id: _model_site.radius_contact 164s Found explicit loop category alias: m for model_site 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_type 164s Target id: _cell.atomic_mass 164s Target id: _geom_bond.distance 164s Found explicit loop category alias: b for geom_bond 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_site 164s Target id: _atom_sites_cartn_transform.mat_13 164s Target id: _atom_sites_cartn_transform.vector 164s Target id: _geom_hbond.angle_dha 164s Found explicit loop category alias: a for geom_hbond 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_site 164s Target id: _model_site.type_symbol 164s Target id: _atom_site.fract_xyz 164s Found explicit loop category alias: a for atom_site 164s Target id: _cell.reciprocal_metric_tensor 164s Found explicit loop category alias: c for cell 164s Target id: _refln.phase_calc 164s Target id: _cell.orthogonal_matrix 164s Found explicit loop category alias: c for cell 164s Target id: _diffrn_reflns_transf_matrix.tij 164s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 164s Target id: _refine_diff.density_min 164s Target id: _model_site.radius_bond 164s Found explicit loop category alias: m for model_site 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_type 164s Target id: _atom_type_scat.hi_ang_fox_coeffs 164s Found explicit loop category alias: t for atom_type_scat 164s Target id: _space_group_symop.id 164s Target id: _atom_site.type_symbol 164s Target id: _refln.a_meas 164s Target id: _space_group_symop.t 164s Target id: _atom_sites_cartn_transform.mat_12 164s Target id: _diffrn_standard_refln.hkl 164s Found explicit loop category alias: d for diffrn_standard_refln 164s Target id: _atom_site.site_symmetry_multiplicity 164s Found explicit loop category alias: a for atom_site 164s Target id: _reflns.limit_max 164s Found explicit loop category alias: t for reflns 164s Target id: _diffrn_reflns.limit_max 164s Found explicit loop category alias: t for diffrn_reflns 164s Target id: _atom_site.tensor_beta 164s Found explicit loop category alias: a for atom_site 164s Target id: _refine_diff.density_max 164s Target id: _refln.d_spacing 164s Target id: atom_type 164s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 164s typelist = list() 164s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_atom_site.label'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range1 = range(len(ciffile[__pycitems[0]])) 164s for __pi1 in __loop_range1: 164s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 164s if type not in typelist: 164s typelist = drel_runtime.aug_append(typelist,type) 164s 164s 164s 164s for type in copy(typelist): 164s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 164s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 164s 164s 164s 164s Target id: geom_bond 164s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 164s dmin = ciffile['_geom.bond_distance_min'] 164s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_model_site.label'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range1 = range(len(ciffile[__pycitems[0]])) 164s for i in __loop_range1: 164s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 164s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_model_site.label'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range2 = range(len(ciffile[__pycitems[0]])) 164s for j in __loop_range2: 164s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 164s continue 164s 164s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 164s 164s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 164s continue 164s 164s 164s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 164s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 164s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 164s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 164s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 164s 164s 164s 164s 164s 164s 164s Target id: _geom_hbond.distance_da 164s Found explicit loop category alias: g for geom_hbond 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_site 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_site 164s Target id: _exptl_crystal_face.hkl 164s Found explicit loop category alias: f for exptl_crystal_face 164s Target id: _space_group_symop.r 164s Target id: _cell.metric_tensor 164s Found explicit loop category alias: c for cell 164s Target id: _space_group_symop.seitz_matrix 164s Target id: _atom_sites_cartn_transform.mat_22 164s Target id: geom_angle 164s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 164s dmin = ciffile['_geom.bond_distance_min'] 164s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_model_site.label'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range1 = range(len(ciffile[__pycitems[0]])) 164s for i in __loop_range1: 164s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 164s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_model_site.label'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range2 = range(len(ciffile[__pycitems[0]])) 164s for j in __loop_range2: 164s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 164s continue 164s 164s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 164s 164s d1 = numpy.linalg.norm( v1) 164s 164s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 164s continue 164s 164s 164s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 164s 164s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_model_site.label'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range3 = range(len(ciffile[__pycitems[0]])) 164s __loop_range3 = [a for a in __loop_range3 if a > j] 164s for k in __loop_range3: 164s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 164s continue 164s 164s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 164s 164s d2 = numpy.linalg.norm( v2) 164s 164s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 164s continue 164s 164s 164s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 164s 164s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 164s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 164s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 164s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 164s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 164s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 164s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 164s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 164s 164s 164s 164s 164s 164s 164s 164s 164s Target id: _refln.form_factor_table 164s Found explicit loop category alias: r for refln 164s 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 }'] 164s 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 }'] 164s 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 }"] 164s 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 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 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 WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 165s def SeitzFromJones (j,ciffile): 165s joneschrs = "123456xyz/,+- " 165s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 165s 165s axis = 0 165s 165s sign = 1 165s 165s inum = 0 165s 165s for i in range(0,numpy.subtract(len( j),1)+1,1): 165s c = j[i] 165s if c not in joneschrs: 165s print( 'illegal char in symmetry xyz') 165s 165s 165s if c==' ': 165s continue 165s 165s 165s if c==',': 165s axis = drel_runtime.aug_add(axis,1) 165s inum = 0 165s 165s sign = 1 165s 165s 165s elif c=='+': 165s sign = drel_runtime.drel_dot(+1,1) 165s 165s elif c=='-': 165s sign = drel_runtime.drel_dot(-1,1) 165s 165s elif c=='x': 165s s[axis,0] = sign 165s 165s elif c=='y': 165s s[axis,1] = sign 165s 165s elif c=='z': 165s s[axis,2] = sign 165s 165s else: 165s if inum==0: 165s m = int( c) 165s 165s if inum==1 and c!='/': 165s print( 'illegal num in symmetry xyz') 165s 165s 165s if inum==2: 165s n = int( c) 165s if n==5: 165s print( 'illegal translation in symmetry xyz') 165s 165s 165s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 165s 165s sign = 1 165s 165s 165s 165s inum = drel_runtime.aug_add(inum,1) 165s 165s 165s 165s 165s 165s SeitzFromJones = s 165s 165s 165s return SeitzFromJones 165s 165s Set sub_subject to space_group_symop 165s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 165s def SymEquiv (c,x,ciffile): 165s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 165s 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)) 165s 165s 165s return SymEquiv 165s 165s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 165s def Symop (n,t,ciffile): 165s d = drel_runtime.drel_add(t,5) 165s 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])) 165s 165s 165s return Symop 165s 165s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 165s def SymKey (s,ciffile): 165s if s=='.': 165s n = 1 165s 165s else: 165s n = int( s[0]) 165s 165s SymKey = n 165s 165s 165s return SymKey 165s 165s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 165s def AtomType (s,ciffile): 165s m = len( s) 165s n = 1 165s 165s if m>1 and s[1] not in '0123456789': 165s n = 2 165s 165s 165s if m>2 and s[2] in '+-': 165s n = 3 165s 165s 165s if m>3 and s[3] in '+-': 165s n = 4 165s 165s 165s AtomType = s[0:n] 165s 165s 165s return AtomType 165s 165s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 165s def SymLat (s,ciffile): 165s if s[0]==' ': 165s v = StarList([5,5,5]) 165s 165s else: 165s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 165s 165s SymLat = numpy.subtract(v,5) 165s 165s 165s return SymLat 165s 165s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 165s def Closest (v,w,ciffile): 165s d = numpy.subtract(v,w) 165s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 165s 165s Closest = list( [drel_runtime.drel_add(v,t),t]) 165s 165s 165s return Closest 165s 165s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 165s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 165s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 165s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 165s Keyed packet: ['O', '0', '15.999', '12'] 165s All recursive calls will set allow_defaults to False 165s Recursion watch: call stack: ['_atom_type_scat.symbol'] 165s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 165s **Tried pullbacks, obtained for atom_type_scat {} 165s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is False 165s All recursive calls will set allow_defaults to True 165s Recursion watch: call stack: ['_atom_type_scat.symbol'] 165s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 165s **Tried pullbacks, obtained for atom_type_scat {} 165s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 165s In StarBlock.__getitem__, StarDerivationFailure('_atom_type_scat.symbol') 165s All recursive calls will set allow_defaults to False 165s Recursion watch: call stack: ['_atom_type_scat.symbol'] 165s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 165s **Tried pullbacks, obtained for atom_type_scat {} 165s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 165s CIF_CORE3.0.06 is a DDLm dictionary 165s Import mode All applied to following frames 166s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 166s COM_VAL1.4.05 is a DDLm dictionary 166s Import mode All applied to following frames 166s [] 166s Loopable cats:[] 166s Expansion list:{} 166s Expansion cat/obj values: {} 166s Keys for categories{} 166s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 166s TEMPL_ATTR1.4.08 is a DDLm dictionary 166s Import mode All applied to following frames 166s [] 166s Loopable cats:[] 166s Expansion list:{} 166s Expansion cat/obj values: {} 166s Keys for categories{} 166s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 166s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 166s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 166s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 166s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 166s Doing full dictionary initialisation 166s Target id: _geom_contact.distance 166s Found explicit loop category alias: c for geom_contact 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_site 166s Target id: _cell.vector_b 166s Target id: _cell_measurement_refln.hkl 166s Found explicit loop category alias: c for cell_measurement_refln 166s Target id: model_site 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_type 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_type 166s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 166s atomlist = list() 166s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_atom_site.label'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range1 = range(len(ciffile[__pycitems[0]])) 166s for __pi1 in __loop_range1: 166s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 166s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 166s 166s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 166s 166s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 166s 166s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 166s 166s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 166s 166s 166s molelist = list() 166s dmin = ciffile['_geom.bond_distance_min'] 166s m = 0 166s n = 0 166s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 166s if m1!=0: 166s continue 166s 166s m = drel_runtime.aug_add(m,1) 166s 166s n = drel_runtime.aug_add(n,1) 166s 166s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 166s 166s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 166s 166s while True: 166s connect = "no" 166s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 166s if m2!=m: 166s continue 166s 166s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 166s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 166s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_space_group_symop.id'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range2 = range(len(ciffile[__pycitems[0]])) 166s for ns in __loop_range2: 166s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 166s bxyz,tran = Closest( axyz,a2,ciffile) 166s 166s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 166s 166s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 166s 166s if d>dmin and d", 'SyntaxError()') 166s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 166s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 166s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 166s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 166s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 166s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 166s tok = call_errorfunc(self.errorfunc, errtoken, self) 166s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 166s r = errorfunc(token) 166s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 166s raise SyntaxError 166s None 166s Target id: _space_group_symop.rt 166s Target id: _atom_sites_fract_transform.vector 166s Found explicit loop category alias: t for atom_sites_fract_transform 166s Target id: _refln.intensity_calc 166s Target id: _atom_type_scat.dispersion_imag 166s Found explicit loop category alias: q for atom_type_scat 166s Target id: _refln.a_calc 166s Target id: _atom_type.number_in_cell 166s Found explicit loop category alias: t for atom_type 166s Target id: _atom_type_scat.cromer_mann_coeffs 166s Found explicit loop category alias: t for atom_type_scat 166s Target id: _cell.reciprocal_length_b 166s Target id: _model_site.adp_matrix_beta 166s Found explicit loop category alias: m for model_site 166s Set sub_subject to atom_site 166s Set sub_subject to space_group_symop 166s Target id: _cell.reciprocal_angle_beta 166s Found explicit loop category alias: c for cell 166s Target id: _cell.reciprocal_length_a 166s Target id: _geom_hbond.distance_ha 166s Found explicit loop category alias: g for geom_hbond 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_site 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_site 166s Target id: _exptl_crystal.f_000 166s Target id: _cell.reciprocal_angle_gamma 166s Found explicit loop category alias: c for cell 166s Target id: _refln.sin_theta_over_lambda 166s Found explicit loop category alias: r for refln 166s Target id: _diffrn_orient_refln.hkl 166s Found explicit loop category alias: a for diffrn_orient_refln 166s Target id: _cell.reciprocal_vector_c 166s Found explicit loop category alias: c for cell 166s Target id: _space_group.crystal_system 166s Target id: _atom_sites_fract_transform.matrix 166s Found explicit loop category alias: a for atom_sites_fract_transform 166s Target id: geom_contact 166s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 166s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_model_site.label'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range1 = range(len(ciffile[__pycitems[0]])) 166s for __pi1 in __loop_range1: 166s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 166s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 166s 166s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_model_site.label'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range2 = range(len(ciffile[__pycitems[0]])) 166s for __pi2 in __loop_range2: 166s if ciffile["_model_site.symop"][__pi2]!='1_555': 166s continue 166s 166s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 166s 166s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 166s 166s label = ciffile["_model_site.label"][__pi2] 166s 166s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_space_group_symop.id'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range3 = range(len(ciffile[__pycitems[0]])) 166s for ns in __loop_range3: 166s 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]) 166s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 166s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 166s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 166s tran = list( StarList([i,j,k])) 166s bxyz = drel_runtime.drel_add(axyz,tran) 166s 166s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 166s 166s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 166s 166s if dradc: 166s continue 166s 166s 166s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 166s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 166s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 166s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 166s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 166s 166s 166s 166s 166s 166s 166s 166s 166s 166s 166s 166s 166s Target id: _exptl_crystal.colour 166s Target id: _cell.reciprocal_vector_a 166s Found explicit loop category alias: c for cell 166s Target id: _atom_sites_cartn_transform.mat_31 166s Target id: _refln.f_squared_meas_su 166s Target id: _cell.vector_a 166s Target id: _reflns_shell.d_res_limits 166s Found explicit loop category alias: s for reflns_shell 166s Target id: _refine_diff.density_rms 166s Target id: _atom_sites_cartn_transform.matrix 166s Target id: _atom_site_aniso.matrix_b 166s Found explicit loop category alias: a for atom_site_aniso 166s Target id: _geom_angle.value 166s Found explicit loop category alias: a for geom_angle 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_site 166s Target id: _refln.f_meas 166s Target id: _refln.hkl 166s Found explicit loop category alias: r for refln 166s Target id: _refln.f_complex 166s Found explicit loop category alias: r for refln 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_type_scat 166s Target id: _refine_ls.f_calc_precision 166s Target id: _diffrn_refln.hkl 166s Found explicit loop category alias: a for diffrn_refln 166s Target id: _space_group.multiplicity 166s Target id: _atom_type.key 166s Target id: _atom_sites_cartn_transform.mat_33 166s Target id: _model_site.fract_xyz 166s Found explicit loop category alias: m for model_site 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_site 166s Target id: _refln.f_squared_calc 166s Target id: _atom_site_aniso.matrix_u 166s Found explicit loop category alias: a for atom_site_aniso 166s Target id: _atom_site.cartn_xyz 166s Found explicit loop category alias: a for atom_site 166s Target id: _atom_site_aniso.type_symbol 166s Target id: _refln.f_calc 166s Target id: _refine_ls.r_factor_all 166s Target id: _atom_sites_cartn_transform.mat_21 166s Target id: _model_site.radius_contact 166s Found explicit loop category alias: m for model_site 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_type 166s Target id: _cell.atomic_mass 166s Target id: _geom_bond.distance 166s Found explicit loop category alias: b for geom_bond 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_site 166s Target id: _atom_sites_cartn_transform.mat_13 166s Target id: _atom_sites_cartn_transform.vector 166s Target id: _geom_hbond.angle_dha 166s Found explicit loop category alias: a for geom_hbond 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_site 166s Target id: _model_site.type_symbol 166s Target id: _atom_site.fract_xyz 166s Found explicit loop category alias: a for atom_site 166s Target id: _cell.reciprocal_metric_tensor 166s Found explicit loop category alias: c for cell 166s Target id: _refln.phase_calc 166s Target id: _cell.orthogonal_matrix 166s Found explicit loop category alias: c for cell 166s Target id: _diffrn_reflns_transf_matrix.tij 166s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 166s Target id: _refine_diff.density_min 166s Target id: _model_site.radius_bond 166s Found explicit loop category alias: m for model_site 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_type 166s Target id: _atom_type_scat.hi_ang_fox_coeffs 166s Found explicit loop category alias: t for atom_type_scat 166s Target id: _space_group_symop.id 166s Target id: _atom_site.type_symbol 166s Target id: _refln.a_meas 166s Target id: _space_group_symop.t 166s Target id: _atom_sites_cartn_transform.mat_12 166s Target id: _diffrn_standard_refln.hkl 166s Found explicit loop category alias: d for diffrn_standard_refln 166s Target id: _atom_site.site_symmetry_multiplicity 166s Found explicit loop category alias: a for atom_site 166s Target id: _reflns.limit_max 166s Found explicit loop category alias: t for reflns 166s Target id: _diffrn_reflns.limit_max 166s Found explicit loop category alias: t for diffrn_reflns 166s Target id: _atom_site.tensor_beta 166s Found explicit loop category alias: a for atom_site 166s Target id: _refine_diff.density_max 166s Target id: _refln.d_spacing 166s Target id: atom_type 166s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 166s typelist = list() 166s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_atom_site.label'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range1 = range(len(ciffile[__pycitems[0]])) 166s for __pi1 in __loop_range1: 166s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 166s if type not in typelist: 166s typelist = drel_runtime.aug_append(typelist,type) 166s 166s 166s 166s for type in copy(typelist): 166s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 166s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 166s 166s 166s 166s Target id: geom_bond 166s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 166s dmin = ciffile['_geom.bond_distance_min'] 166s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_model_site.label'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range1 = range(len(ciffile[__pycitems[0]])) 166s for i in __loop_range1: 166s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 166s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_model_site.label'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range2 = range(len(ciffile[__pycitems[0]])) 166s for j in __loop_range2: 166s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 166s continue 166s 166s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 166s 166s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 166s continue 166s 166s 166s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 166s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 166s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 166s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 166s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 166s 166s 166s 166s 166s 166s 166s Target id: _geom_hbond.distance_da 166s Found explicit loop category alias: g for geom_hbond 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_site 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_site 166s Target id: _exptl_crystal_face.hkl 166s Found explicit loop category alias: f for exptl_crystal_face 166s Target id: _space_group_symop.r 166s Target id: _cell.metric_tensor 166s Found explicit loop category alias: c for cell 166s Target id: _space_group_symop.seitz_matrix 166s Target id: _atom_sites_cartn_transform.mat_22 166s Target id: geom_angle 166s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 166s dmin = ciffile['_geom.bond_distance_min'] 166s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_model_site.label'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range1 = range(len(ciffile[__pycitems[0]])) 166s for i in __loop_range1: 166s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 166s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_model_site.label'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range2 = range(len(ciffile[__pycitems[0]])) 166s for j in __loop_range2: 166s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 166s continue 166s 166s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 166s 166s d1 = numpy.linalg.norm( v1) 166s 166s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 166s continue 166s 166s 166s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 166s 166s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_model_site.label'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range3 = range(len(ciffile[__pycitems[0]])) 166s __loop_range3 = [a for a in __loop_range3 if a > j] 166s for k in __loop_range3: 166s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 166s continue 166s 166s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 166s 166s d2 = numpy.linalg.norm( v2) 166s 166s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 166s continue 166s 166s 166s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 166s 166s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 166s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 166s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 166s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 166s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 166s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 166s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 166s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 166s 166s 166s 166s 166s 166s 166s 166s 166s Target id: _refln.form_factor_table 166s Found explicit loop category alias: r for refln 166s 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 }'] 166s 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 }'] 166s 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 }"] 166s 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 }"] 166s 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 }"] 166s 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 }"] 166s 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 }'] 166s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 166s def SeitzFromJones (j,ciffile): 166s joneschrs = "123456xyz/,+- " 166s 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') 166s 166s axis = 0 166s 166s sign = 1 166s 166s inum = 0 166s 166s for i in range(0,numpy.subtract(len( j),1)+1,1): 166s c = j[i] 166s if c not in joneschrs: 166s print( 'illegal char in symmetry xyz') 166s 166s 166s if c==' ': 166s continue 166s 166s 166s if c==',': 166s axis = drel_runtime.aug_add(axis,1) 166s inum = 0 166s 166s sign = 1 166s 166s 166s elif c=='+': 166s sign = drel_runtime.drel_dot(+1,1) 166s 166s elif c=='-': 166s sign = drel_runtime.drel_dot(-1,1) 166s 166s elif c=='x': 166s s[axis,0] = sign 166s 166s elif c=='y': 166s s[axis,1] = sign 166s 166s elif c=='z': 166s s[axis,2] = sign 166s 166s else: 166s if inum==0: 166s m = int( c) 166s 166s if inum==1 and c!='/': 166s print( 'illegal num in symmetry xyz') 166s 166s 166s if inum==2: 166s n = int( c) 166s if n==5: 166s print( 'illegal translation in symmetry xyz') 166s 166s 166s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 166s 166s sign = 1 166s 166s 166s 166s inum = drel_runtime.aug_add(inum,1) 166s 166s 166s 166s 166s 166s SeitzFromJones = s 166s 166s 166s return SeitzFromJones 166s 166s Set sub_subject to space_group_symop 166s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 166s def SymEquiv (c,x,ciffile): 166s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 166s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 166s 166s 166s return SymEquiv 166s 166s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 166s def Symop (n,t,ciffile): 166s d = drel_runtime.drel_add(t,5) 166s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 166s 166s 166s return Symop 166s 166s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 166s def SymKey (s,ciffile): 166s if s=='.': 166s n = 1 166s 166s else: 166s n = int( s[0]) 166s 166s SymKey = n 166s 166s 166s return SymKey 166s 166s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 166s def AtomType (s,ciffile): 166s m = len( s) 166s n = 1 166s 166s if m>1 and s[1] not in '0123456789': 166s n = 2 166s 166s 166s if m>2 and s[2] in '+-': 166s n = 3 166s 166s 166s if m>3 and s[3] in '+-': 166s n = 4 166s 166s 166s AtomType = s[0:n] 166s 166s 166s return AtomType 166s 166s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 166s def SymLat (s,ciffile): 166s if s[0]==' ': 166s v = StarList([5,5,5]) 166s 166s else: 166s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 166s 166s SymLat = numpy.subtract(v,5) 166s 166s 166s return SymLat 166s 166s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 166s def Closest (v,w,ciffile): 166s d = numpy.subtract(v,w) 166s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 166s 166s Closest = list( [drel_runtime.drel_add(v,t),t]) 166s 166s 166s return Closest 166s 166s All recursive calls will set allow_defaults to False 166s Recursion watch: call stack: ['_refln.F_calc'] 166s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 166s Executing function for _refln.f_calc: 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 166s Aliases for _refln.f_complex: [] 166s Executing function for _refln.f_complex: 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 166s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 166s Executing function for _refln.hkl: 166s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 166s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 166s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 166s Function passed variables 0 0 3 166s Function passed variables 0 1 1 166s Function passed variables 1 1 1 166s Adding _refln.hkl, found pre-existing names: ['_refln.index_h', '_refln.f_meas', '_refln.index_k', '_refln.index_l'] 166s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 166s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 166s 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']} 166s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 166s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 166s Executing function for _refln.form_factor_table: 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 166s 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'])] 166s Executing function for _refln.sin_theta_over_lambda: 166s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 166s Function passed variables array([0, 0, 3]) 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 166s Aliases for _cell.reciprocal_metric_tensor: [] 166s Executing function for _cell.reciprocal_metric_tensor: 166s 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'] 166s Aliases for _cell.reciprocal_vector_a: [] 166s Executing function for _cell.reciprocal_vector_a: 166s 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'] 166s Aliases for _cell.vector_b: [] 166s Executing function for _cell.vector_b: 166s 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'] 166s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 166s Executing function for _cell.orthogonal_matrix: 166s _cell.length_a: is_value False provide_value True value '11.520(12)' 166s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 166s Multiply 11.52 and 0.9998942911478927 166s Recursion watch: call stack: ['_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'] 166s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 166s Executing function for _cell.reciprocal_angle_gamma: 166s _cell.angle_alpha: is_value False provide_value True value '90.00000' 166s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 166s Multiply 6.123233995736766e-17 and -0.014539825647274367 166s _cell.angle_gamma: is_value False provide_value True value '90.00000' 166s _cell.angle_alpha: is_value False provide_value True value '90.00000' 166s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 166s Multiply 1.0 and 0.9998942911478927 166s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 166s Multiply 11.518782234023725 and 1.0 166s _cell.length_a: is_value False provide_value True value '11.520(12)' 166s Multiply -1 and 11.52 166s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 166s Multiply -11.52 and 0.9998942911478927 166s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 166s Multiply -11.518782234023725 and -1.6081226496766364e-16 166s _cell.length_b: is_value False provide_value True value '11.210(11)' 166s _cell.angle_alpha: is_value False provide_value True value '90.00000' 166s Multiply 11.21 and 1.0 166s _cell.length_a: is_value False provide_value True value '11.520(12)' 166s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 166s Multiply 11.52 and -0.014539825647274367 166s _cell.length_b: is_value False provide_value True value '11.210(11)' 166s _cell.angle_alpha: is_value False provide_value True value '90.00000' 166s Multiply 11.21 and 6.123233995736766e-17 166s _cell.length_c: is_value False provide_value True value '4.920(5)' 166s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 166s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 166s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 166s Recursion watch: call stack: ['_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'] 166s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 166s Executing function for _cell.vector_c: 166s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 166s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 166s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 166s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 166s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 166s _cell.volume: is_value False provide_value True value '635.3' 166s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 166s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 166s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 166s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 166s 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'] 166s Aliases for _cell.reciprocal_vector_b: [] 166s Executing function for _cell.reciprocal_vector_b: 166s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 166s 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'] 166s Aliases for _cell.vector_a: [] 166s Executing function for _cell.vector_a: 166s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 166s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 166s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 166s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 166s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 166s _cell.volume: is_value False provide_value True value '635.3' 166s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 166s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 166s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 166s 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'] 166s Aliases for _cell.reciprocal_vector_c: [] 166s Executing function for _cell.reciprocal_vector_c: 166s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 166s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 166s _cell.volume: is_value False provide_value True value '635.3' 166s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 166s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 166s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 166s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 166s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 166s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 166s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 166s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 166s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 166s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 166s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 166s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 166s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 166s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 166s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 166s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 166s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 166s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 166s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 166s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 166s 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]] 166s 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]] 166s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 166s Function passed variables array([0, 1, 1]) 166s _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]] 166s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 166s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 166s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 166s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 166s Function passed variables array([1, 1, 1]) 166s _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]] 166s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 166s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 166s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 166s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 166s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_h', '_refln.f_meas', '_refln.hkl', '_refln.index_k', '_refln.index_l'] 166s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 166s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 166s 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']} 166s Set _refln.sin_theta_over_lambda to derived value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 166s Function passed variables 0.30490917676688184 166s names in cat = {'_atom_type_scat.source', '_atom_type.electron_count', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real_mo', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.description', '_atom_type.radius_contact', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_source', '_atom_type.analytical_mass_percent', '_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.key', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_c'} 166s names in cat -> ['_atom_type_scat.source', '_atom_type_scat.dispersion_imag', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 166s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 166s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 166s Derivation of _diffrn_radiation.probe failed, None returned 166s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 166s Derivation of _refln.form_factor_table failed, None returned 166s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 166s Derivation of _refln.f_complex failed, None returned 166s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 166s All recursive calls will set allow_defaults to True 166s Recursion watch: call stack: ['_refln.F_calc'] 166s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 166s Executing function for _refln.f_calc: 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 166s Aliases for _refln.f_complex: [] 166s Executing function for _refln.f_complex: 166s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 166s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 166s Executing function for _refln.form_factor_table: 166s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 166s Function passed variables 0.30490917676688184 166s names in cat = {'_atom_type_scat.source', '_atom_type.electron_count', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real_mo', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.description', '_atom_type.radius_contact', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_source', '_atom_type.analytical_mass_percent', '_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.key', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_c'} 166s names in cat -> ['_atom_type_scat.source', '_atom_type_scat.dispersion_imag', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 166s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 166s Set _diffrn_radiation.probe to derived value 'x-ray' 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 166s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 166s Executing function for _atom_type_scat.cromer_mann_coeffs: 166s 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'] 166s Aliases for _atom_type_scat.cromer_mann_c: [] 166s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 166s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'] 166s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 166s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 166s 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']} 166s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 166s 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'] 166s Aliases for _atom_type_scat.cromer_mann_a1: [] 166s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 166s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source'] 166s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 166s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 166s 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']} 166s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 166s 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'] 166s Aliases for _atom_type_scat.cromer_mann_b1: [] 166s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 166s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source'] 166s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 166s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 166s 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']} 166s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 166s 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'] 166s Aliases for _atom_type_scat.cromer_mann_a2: [] 166s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 166s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source'] 166s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 166s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 166s 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']} 166s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 166s 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'] 166s Aliases for _atom_type_scat.cromer_mann_b2: [] 166s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 166s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2'] 166s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 166s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 166s 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']} 166s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 166s 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'] 166s Aliases for _atom_type_scat.cromer_mann_a3: [] 166s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 166s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2'] 166s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 166s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 166s 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']} 166s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 166s 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'] 166s Aliases for _atom_type_scat.cromer_mann_b3: [] 166s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 166s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2'] 166s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 166s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 166s 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']} 166s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 166s 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'] 166s Aliases for _atom_type_scat.cromer_mann_a4: [] 166s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 166s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a2'] 166s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 166s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 166s 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']} 166s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 166s 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'] 166s Aliases for _atom_type_scat.cromer_mann_b4: [] 166s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 166s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a2'] 166s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 166s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 166s 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']} 166s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 166s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 166s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 166s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 166s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4'] 166s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s 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']} 166s 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]] 166s Multiply -1 and 13.2771 166s Multiply -13.2771 and 0.30490917676688184 166s Multiply -4.048309630851567 and 0.30490917676688184 166s Multiply 3.0485 and 0.29101898981592705 166s Multiply -1 and 5.7011 166s Multiply -5.7011 and 0.30490917676688184 166s Multiply -1.7383177076656702 and 0.30490917676688184 166s Multiply 2.2868 and 0.588587887901539 166s Multiply -1 and 0.3239 166s Multiply -0.3239 and 0.30490917676688184 166s Multiply -0.09876008235479304 and 0.30490917676688184 166s Multiply 1.5463 and 0.9703360197013864 166s Multiply -1 and 32.9089 166s Multiply -32.9089 and 0.30490917676688184 166s Multiply -10.034225607303638 and 0.30490917676688184 166s Multiply 0.867 and 0.04690985632547541 166s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s Multiply -1 and 20.8439 166s Multiply -20.8439 and 0.30490917676688184 166s Multiply -6.355496389611209 and 0.30490917676688184 166s Multiply 2.31 and 0.1440133648720739 166s Multiply -1 and 10.2075 166s Multiply -10.2075 and 0.30490917676688184 166s Multiply -3.112360421847946 and 0.30490917676688184 166s Multiply 1.02 and 0.3871328922666993 166s Multiply -1 and 0.5687 166s Multiply -0.5687 and 0.30490917676688184 166s Multiply -0.1734018488273257 and 0.30490917676688184 166s Multiply 1.5886 and 0.9485015883890924 166s Multiply -1 and 51.6512 166s Multiply -51.6512 and 0.30490917676688184 166s Multiply -15.748924871021568 and 0.30490917676688184 166s Multiply 0.865 and 0.00821337203135163 166s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s Multiply -1 and 10.5109 166s Multiply -10.5109 and 0.30490917676688184 166s Multiply -3.2048698660790182 and 0.30490917676688184 166s Multiply 0.493002 and 0.3763656132000125 166s Multiply -1 and 26.1257 166s Multiply -26.1257 and 0.30490917676688184 166s Multiply -7.965965679458525 and 0.30490917676688184 166s Multiply 0.322912 and 0.0881340756126474 166s Multiply -1 and 3.14236 166s Multiply -3.14236 and 0.30490917676688184 166s Multiply -0.9581344007051789 and 0.30490917676688184 166s Multiply 0.140191 and 0.7466610304373589 166s Multiply -1 and 57.7997 166s Multiply -57.7997 and 0.30490917676688184 166s Multiply -17.62365894437274 and 0.30490917676688184 166s Multiply 0.04081 and 0.004637335421289795 166s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s Function passed variables 0.11099266814183358 166s names in cat = {'_atom_type_scat.source', '_atom_type.electron_count', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real_mo', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.description', '_atom_type.radius_contact', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_source', '_atom_type.analytical_mass_percent', '_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.key', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_c'} 166s names in cat -> ['_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_c'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s Multiply -1 and 13.2771 166s Multiply -13.2771 and 0.11099266814183358 166s Multiply -1.4736607541859386 and 0.11099266814183358 166s Multiply 3.0485 and 0.8491108472655889 166s Multiply -1 and 5.7011 166s Multiply -5.7011 and 0.11099266814183358 166s Multiply -0.6327803003434074 and 0.11099266814183358 166s Multiply 2.2868 and 0.9321756896230838 166s Multiply -1 and 0.3239 166s Multiply -0.3239 and 0.11099266814183358 166s Multiply -0.035950525211139894 and 0.11099266814183358 166s Multiply 1.5463 and 0.9960177057338953 166s Multiply -1 and 32.9089 166s Multiply -32.9089 and 0.11099266814183358 166s Multiply -3.6526466166127873 and 0.11099266814183358 166s Multiply 0.867 and 0.6666987436723893 166s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s Multiply -1 and 20.8439 166s Multiply -20.8439 and 0.11099266814183358 166s Multiply -2.313520075481565 and 0.11099266814183358 166s Multiply 2.31 and 0.7735354603668174 166s Multiply -1 and 10.2075 166s Multiply -10.2075 and 0.11099266814183358 166s Multiply -1.1329576600577662 and 0.11099266814183358 166s Multiply 1.02 and 0.8818352837078964 166s Multiply -1 and 0.5687 166s Multiply -0.5687 and 0.11099266814183358 166s Multiply -0.06312153037226076 and 0.11099266814183358 166s Multiply 1.5886 and 0.9930184579202513 166s Multiply -1 and 51.6512 166s Multiply -51.6512 and 0.11099266814183358 166s Multiply -5.732904500727475 and 0.11099266814183358 166s Multiply 0.865 and 0.5292415332474727 166s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s Multiply -1 and 10.5109 166s Multiply -10.5109 and 0.11099266814183358 166s Multiply -1.1666328355719984 and 0.11099266814183358 166s Multiply 0.493002 and 0.8785454022227172 166s Multiply -1 and 26.1257 166s Multiply -26.1257 and 0.11099266814183358 166s Multiply -2.8997611500731013 and 0.11099266814183358 166s Multiply 0.322912 and 0.7248052890535747 166s Multiply -1 and 3.14236 166s Multiply -3.14236 and 0.11099266814183358 166s Multiply -0.34877892066217214 and 0.11099266814183358 166s Multiply 0.140191 and 0.9620278265607721 166s Multiply -1 and 57.7997 166s Multiply -57.7997 and 0.11099266814183358 166s Multiply -6.4153429207975385 and 0.11099266814183358 166s Multiply 0.04081 and 0.49063440175116674 166s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s Function passed variables 0.11971570659257974 166s names in cat = {'_atom_type_scat.source', '_atom_type.electron_count', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real_mo', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.description', '_atom_type.radius_contact', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_source', '_atom_type.analytical_mass_percent', '_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.key', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_c'} 166s names in cat -> ['_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_c'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s Multiply -1 and 13.2771 166s Multiply -13.2771 and 0.11971570659257974 166s Multiply -1.5894774080003407 and 0.11971570659257974 166s Multiply 3.0485 and 0.8267231443789187 166s Multiply -1 and 5.7011 166s Multiply -5.7011 and 0.11971570659257974 166s Multiply -0.6825112148549564 and 0.11971570659257974 166s Multiply 2.2868 and 0.9215416430914565 166s Multiply -1 and 0.3239 166s Multiply -0.3239 and 0.11971570659257974 166s Multiply -0.03877591736533658 and 0.11971570659257974 166s Multiply 1.5463 and 0.9953686714839597 166s Multiply -1 and 32.9089 166s Multiply -32.9089 and 0.11971570659257974 166s Multiply -3.9397122166845477 and 0.11971570659257974 166s Multiply 0.867 and 0.6239747152965281 166s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s Multiply -1 and 20.8439 166s Multiply -20.8439 and 0.11971570659257974 166s Multiply -2.495342216645073 and 0.11971570659257974 166s Multiply 2.31 and 0.7417584286682923 166s Multiply -1 and 10.2075 166s Multiply -10.2075 and 0.11971570659257974 166s Multiply -1.2219980750437576 and 0.11971570659257974 166s Multiply 1.02 and 0.8639050923674326 166s Multiply -1 and 0.5687 166s Multiply -0.5687 and 0.11971570659257974 166s Multiply -0.0680823223392001 and 0.11971570659257974 166s Multiply 1.5886 and 0.9918826021322389 166s Multiply -1 and 51.6512 166s Multiply -51.6512 and 0.11971570659257974 166s Multiply -6.183459904354655 and 0.11971570659257974 166s Multiply 0.865 and 0.4769911834315142 166s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s Multiply -1 and 10.5109 166s Multiply -10.5109 and 0.11971570659257974 166s Multiply -1.2583198204239463 and 0.11971570659257974 166s Multiply 0.493002 and 0.8601567435315477 166s Multiply -1 and 26.1257 166s Multiply -26.1257 and 0.11971570659257974 166s Multiply -3.1276566357257605 and 0.11971570659257974 166s Multiply 0.322912 and 0.6876814038335244 166s Multiply -1 and 3.14236 166s Multiply -3.14236 and 0.11971570659257974 166s Multiply -0.37618984776825887 and 0.11971570659257974 166s Multiply 0.140191 and 0.9559632257698577 166s Multiply -1 and 57.7997 166s Multiply -57.7997 and 0.11971570659257974 166s Multiply -6.919531926339132 and 0.11971570659257974 166s Multiply 0.04081 and 0.43675772011205416 166s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s Adding _refln.form_factor_table, found pre-existing names: ['_refln.index_h', '_refln.sin_theta_over_lambda', '_refln.f_meas', '_refln.hkl', '_refln.index_k', '_refln.index_l'] 166s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 166s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 166s 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']} 166s Set _refln.form_factor_table to derived value [{'o': np.float64(4.025055605205535), 'c': np.float64(2.457040613088555), 'h': np.float64(0.3219109568396504)}, {'o': np.float64(7.089183774059499), 'c': np.float64(4.937241951340578), 'h': np.float64(0.8251013988543182)}, {'o': np.float64(6.958571589938414), 'c': np.float64(4.798547239854071), 'h': np.float64(0.8009990954909061)}] 166s Function passed variables array([0, 0, 3]) {'o': np.float64(4.025055605205535), 'c': np.float64(2.457040613088555), 'h': np.float64(0.3219109568396504)} 166s names in cat = {'_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.fract_y', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site_aniso.B_22', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.occupancy_su'} 166s names in cat -> ['_atom_site.fract_y', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site_aniso.U_33', '_atom_site.fract_x', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.fract_z'] 166s _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)'] 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 166s 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'])] 166s Executing function for _atom_site.site_symmetry_multiplicity: 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 166s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 166s Executing function for _atom_site.fract_xyz: 166s _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)'] 166s _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)'] 166s _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)'] 166s Function passed variables 0.5505 0.6374 0.1605 166s Function passed variables 0.4009 0.5162 0.229 166s Function passed variables 0.2501 0.5707 0.6014 166s Function passed variables 0.417 0.693 0.4954 166s Function passed variables 0.3145 0.6704 0.6425 166s Function passed variables 0.2789 0.7488 0.8378 166s Function passed variables 0.3417 0.8529 0.8859 166s Function passed variables 0.4445 0.8778 0.7425 166s Function passed variables 0.4797 0.7975 0.5487 166s Function passed variables 0.4549 0.6092 0.2873 166s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.adp_type', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.fract_z'] 166s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s 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']} 166s 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]] 166s Function passed variables [0.5505, 0.6374, 0.1605] 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.operation_xyz'] 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 166s 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'] 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 166s Aliases for _space_group_symop.r: [] 166s Executing function for _space_group_symop.r: 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 166s Aliases for _space_group_symop.seitz_matrix: [] 166s Executing function for _space_group_symop.seitz_matrix: 166s 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'] 166s 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'] 166s Function passed variables '+x,+y,+z' 166s Multiply 1 and 1 166s Multiply 1 and 1 166s Multiply 1 and 1 166s Function passed variables '1/2-x,1/2+y,-z' 166s Multiply 1 and 1 166s Multiply -1 and 1 166s Multiply 1 and 1 166s Multiply 1 and 1 166s Multiply -1 and 1 166s Function passed variables '-x,-y,-z' 166s Multiply -1 and 1 166s Multiply -1 and 1 166s Multiply -1 and 1 166s Function passed variables '1/2+x,1/2-y,+z' 166s Multiply 1 and 1 166s Multiply 1 and 1 166s Multiply 1 and 1 166s Multiply -1 and 1 166s Multiply 1 and 1 166s Adding _space_group_symop.seitz_matrix, found pre-existing names: [] 166s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s 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']} 166s 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]]] 166s 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]] 166s 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]] 166s 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]] 166s 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]] 166s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix'] 166s _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]]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s 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']} 166s 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]]] 166s 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] 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 166s Aliases for _space_group_symop.t: [] 166s Executing function for _space_group_symop.t: 166s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s Function passed variables array([[1., 0., 0., 0.], 166s [0., 1., 0., 0.], 166s [0., 0., 1., 0.], 166s [0., 0., 0., 1.]]) 166s Function passed variables array([[-1. , 0. , 0. , 0.5], 166s [ 0. , 1. , 0. , 0.5], 166s [ 0. , 0. , -1. , 0. ], 166s [ 0. , 0. , 0. , 1. ]]) 166s Function passed variables array([[-1., 0., 0., 0.], 166s [ 0., -1., 0., 0.], 166s [ 0., 0., -1., 0.], 166s [ 0., 0., 0., 1.]]) 166s Function passed variables array([[ 1. , 0. , 0. , 0.5], 166s [ 0. , -1. , 0. , 0.5], 166s [ 0. , 0. , 1. , 0. ], 166s [ 0. , 0. , 0. , 1. ]]) 166s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix'] 166s _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]]] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s 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']} 166s 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]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 166s Aliases for _space_group.multiplicity: [] 166s Executing function for _space_group.multiplicity: 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s Set _space_group.multiplicity to derived value 4 166s Function passed variables [0.4009, 0.5162, 0.229] 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group.multiplicity: is_value True provide_value True value 4 166s Function passed variables [0.2501, 0.5707, 0.6014] 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group.multiplicity: is_value True provide_value True value 4 166s Function passed variables [0.417, 0.693, 0.4954] 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group.multiplicity: is_value True provide_value True value 4 166s Function passed variables [0.3145, 0.6704, 0.6425] 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group.multiplicity: is_value True provide_value True value 4 166s Function passed variables [0.2789, 0.7488, 0.8378] 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group.multiplicity: is_value True provide_value True value 4 166s Function passed variables [0.3417, 0.8529, 0.8859] 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group.multiplicity: is_value True provide_value True value 4 166s Function passed variables [0.4445, 0.8778, 0.7425] 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group.multiplicity: is_value True provide_value True value 4 166s Function passed variables [0.4797, 0.7975, 0.5487] 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group.multiplicity: is_value True provide_value True value 4 166s Function passed variables [0.4549, 0.6092, 0.2873] 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s _space_group.multiplicity: is_value True provide_value True value 4 166s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.adp_type', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.fract_z'] 166s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 166s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 166s 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']} 166s 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] 166s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 166s Multiply 4.0 and 1.0 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 166s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 166s Executing function for _atom_site.type_symbol: 166s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s Function passed variables 'o1' 166s Function passed variables 'o2' 166s Function passed variables 'o3' 166s Function passed variables 'c1' 166s Function passed variables 'c2' 166s Function passed variables 'c3' 166s Function passed variables 'c4' 166s Function passed variables 'c5' 166s Function passed variables 'c6' 166s Function passed variables 'c7' 166s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.adp_type', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.fract_z'] 166s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s 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']} 166s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 166s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 166s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 166s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 166s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 166s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 166s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 166s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 166s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 166s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s 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]] 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 166s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 166s Executing function for _atom_type_scat.dispersion: 166s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 166s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 166s Function passed variables 0.047 0.032 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 166s Aliases for _reflns.apply_dispersion_to_fcalc: [] 166s **Tried pullbacks, obtained for reflns {} 166s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 166s Function passed variables 0.017 0.009 166s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 166s Function passed variables 0.0 0.0 166s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 166s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4'] 166s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 166s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 166s 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']} 166s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 166s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 166s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 166s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 166s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 166s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 166s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 166s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 166s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 166s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 166s 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)] 166s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 166s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 166s Executing function for _atom_site.tensor_beta: 166s _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)'] 166s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 166s Function passed variables 'o1' 'uani' 0.035 None 166s names in cat = {'_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su'} 166s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 166s _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)'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 166s Aliases for _atom_site_aniso.matrix_u: [] 166s Executing function for _atom_site_aniso.matrix_u: 166s _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)'] 166s _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)'] 166s _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)'] 166s _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)'] 166s _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)'] 166s _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)'] 166s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 166s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 166s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 166s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 166s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 166s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 166s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 166s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 166s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 166s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 166s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_22', '_atom_site_aniso.label', '_atom_site_aniso.u_23', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33'] 166s _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)'] 166s _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]]] 166s 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']} 166s 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]]] 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 166s Aliases for _cell.convert_uij_to_betaij: [] 166s Executing function for _cell.convert_uij_to_betaij: 166s Multiply 1.4142 and 3.141592653589793 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 166s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 166s Executing function for _cell.reciprocal_length_a: 166s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 166s Set _cell.reciprocal_length_a to derived value np.float64(0.08681441838501497) 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 166s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 166s Executing function for _cell.reciprocal_length_b: 166s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 166s Set _cell.reciprocal_length_b to derived value np.float64(0.08920574309994762) 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 166s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 166s Executing function for _cell.reciprocal_length_c: 166s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 166s Set _cell.reciprocal_length_c to derived value np.float64(0.20327278451125458) 166s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 166s [0. , 0.08920574, 0. ], 166s [0. , 0. , 0.20327278]]) 166s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 166s [0. , 0.39632687, 0. ], 166s [0. , 0. , 0.90310853]]) 166s Multiply matrix([[0.3857026 , 0. , 0. ], 166s [0. , 0.39632687, 0. ], 166s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 166s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 166s [-0.00317061, 0.01307879, -0.00277429], 166s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 166s [0. , 0.39632687, 0. ], 166s [0. , 0. , 0.90310853]]) 166s Function passed variables 'o2' 'uiso' 0.033 None 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 166s Aliases for _cell.convert_uiso_to_uij: [] 166s Executing function for _cell.convert_uiso_to_uij: 166s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 166s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 166s Executing function for _cell.reciprocal_angle_beta: 166s _cell.angle_alpha: is_value False provide_value True value '90.00000' 166s _cell.angle_gamma: is_value False provide_value True value '90.00000' 166s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 166s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 166s _cell.angle_alpha: is_value False provide_value True value '90.00000' 166s _cell.angle_gamma: is_value False provide_value True value '90.00000' 166s Multiply 1.0 and 1.0 166s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 166s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 166s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 166s Executing function for _cell.reciprocal_angle_alpha: 166s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 166s _cell.angle_gamma: is_value False provide_value True value '90.00000' 166s Multiply -0.014539825647274367 and 6.123233995736766e-17 166s _cell.angle_alpha: is_value False provide_value True value '90.00000' 166s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 166s _cell.angle_gamma: is_value False provide_value True value '90.00000' 166s Multiply 0.9998942911478927 and 1.0 166s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 166s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 166s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 166s 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]] 166s 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]] 166s _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]] 166s Multiply array([[0.3857026 , 0. , 0. ], 166s [0. , 0.39632687, 0. ], 166s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 166s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 166s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 166s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 166s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 166s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 166s [0. , 0.39632687, 0. ], 166s [0. , 0. , 0.90310853]]) 166s Function passed variables 'o3' 'uani' 0.043 None 166s names in cat = {'_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su'} 166s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 166s _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]]] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _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]]] 166s _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]] 166s Multiply array([[0.3857026 , 0. , 0. ], 166s [0. , 0.39632687, 0. ], 166s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 166s [-0.003, 0.033, -0.007], 166s [ 0.018, -0.007, 0.064]]) 166s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 166s [-0.00118898, 0.01307879, -0.00277429], 166s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 166s [0. , 0.39632687, 0. ], 166s [0. , 0. , 0.90310853]]) 166s Function passed variables 'c1' 'uani' 0.029 None 166s names in cat = {'_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su'} 166s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 166s _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]]] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _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]]] 166s _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]] 166s Multiply array([[0.3857026 , 0. , 0. ], 166s [0. , 0.39632687, 0. ], 166s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 166s [ 0. , 0.036, -0.004], 166s [ 0.005, -0.004, 0.023]]) 166s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 166s [ 0. , 0.01426777, -0.00158531], 166s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 166s [0. , 0.39632687, 0. ], 166s [0. , 0. , 0.90310853]]) 166s Function passed variables 'c2' 'uani' 0.031 None 166s names in cat = {'_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su'} 166s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 166s _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]]] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _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]]] 166s _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]] 166s Multiply array([[0.3857026 , 0. , 0. ], 166s [0. , 0.39632687, 0. ], 166s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 166s [ 0.003, 0.032, -0.007], 166s [ 0.003, -0.007, 0.035]]) 166s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 166s [ 0.00118898, 0.01268246, -0.00277429], 166s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 166s [0. , 0.39632687, 0. ], 166s [0. , 0. , 0.90310853]]) 166s Function passed variables 'c3' 'uani' 0.04 None 166s names in cat = {'_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su'} 166s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 166s _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]]] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _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]]] 166s _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]] 166s Multiply array([[0.3857026 , 0. , 0. ], 166s [0. , 0.39632687, 0. ], 166s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 166s [ 0.011, 0.041, -0.01 ], 166s [ 0.003, -0.01 , 0.035]]) 166s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 166s [ 0.0043596 , 0.0162494 , -0.00396327], 166s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 166s [0. , 0.39632687, 0. ], 166s [0. , 0. , 0.90310853]]) 166s Function passed variables 'c4' 'uani' 0.045 None 166s names in cat = {'_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su'} 166s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 166s _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]]] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _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]]] 166s _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]] 166s Multiply array([[0.3857026 , 0. , 0. ], 166s [0. , 0.39632687, 0. ], 166s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 166s [ 0.014, 0.034, -0.01 ], 166s [-0.006, -0.01 , 0.045]]) 166s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 166s [ 0.00554858, 0.01347511, -0.00396327], 166s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 166s [0. , 0.39632687, 0. ], 166s [0. , 0. , 0.90310853]]) 166s Function passed variables 'c5' 'uani' 0.045 None 166s names in cat = {'_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su'} 166s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 166s _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]]] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _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]]] 166s _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]] 166s Multiply array([[0.3857026 , 0. , 0. ], 166s [0. , 0.39632687, 0. ], 166s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 166s [ 0.011, 0.042, -0.01 ], 166s [-0.002, -0.01 , 0.035]]) 166s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 166s [ 0.0043596 , 0.01664573, -0.00396327], 166s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 166s [0. , 0.39632687, 0. ], 166s [0. , 0. , 0.90310853]]) 166s Function passed variables 'c6' 'uani' 0.038 None 166s names in cat = {'_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su'} 166s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 166s _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]]] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _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]]] 166s _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]] 166s Multiply array([[0.3857026 , 0. , 0. ], 166s [0. , 0.39632687, 0. ], 166s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 166s [ 0.003, 0.026, -0.005], 166s [-0.002, -0.005, 0.044]]) 166s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 166s [ 0.00118898, 0.0103045 , -0.00198163], 166s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 166s [0. , 0.39632687, 0. ], 166s [0. , 0. , 0.90310853]]) 166s Function passed variables 'c7' 'uani' 0.029 None 166s names in cat = {'_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su'} 166s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 166s _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]]] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 166s _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]]] 166s _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]] 166s Multiply array([[0.3857026 , 0. , 0. ], 166s [0. , 0.39632687, 0. ], 166s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 166s [ 0.005, 0.028, -0.002], 166s [ 0.006, -0.002, 0.031]]) 166s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 166s [ 0.00198163, 0.01109715, -0.00079265], 166s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 166s [0. , 0.39632687, 0. ], 166s [0. , 0. , 0.90310853]]) 166s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.adp_type', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.type_symbol', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.fract_z'] 166s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s 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']} 166s 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]]] 166s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 166s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 166s Aliases for _space_group_symop.rt: [] 166s Executing function for _space_group_symop.rt: 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Function passed variables array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s Function passed variables array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s Function passed variables array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s Function passed variables array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.t', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 166s _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]] 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s 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']} 166s 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]]] 166s 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]] 166s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 166s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621942 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 166s Multiply 6.283185307179586 and 0.48150000000000004 166s Multiply np.complex128(11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 166s [-0.00122291, 0.00518347, -0.00250548], 166s [ 0.00592163, -0.00250548, 0.03507102]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 166s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621942 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 166s Multiply 6.283185307179586 and -0.48150000000000004 166s Multiply np.complex128(11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 166s [-0.00122291, 0.00518347, -0.00250548], 166s [ 0.00592163, -0.00250548, 0.03507102]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 166s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621942 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 166s Multiply 6.283185307179586 and -0.48150000000000004 166s Multiply np.complex128(11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 166s [-0.00122291, 0.00518347, -0.00250548], 166s [ 0.00592163, -0.00250548, 0.03507102]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 166s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621942 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 166s Multiply 6.283185307179586 and 0.48150000000000004 166s Multiply np.complex128(11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 166s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 166s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 166s Multiply 4.0 and 1.0 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 166s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 166s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 166s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 166s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 166s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 166s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 166s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 166s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 166s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 166s 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)] 166s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 166s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 166s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 166s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443401 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 166s Multiply 6.283185307179586 and 0.687 166s Multiply np.complex128(12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 166s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 166s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 166s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443401 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 166s Multiply 6.283185307179586 and -0.687 166s Multiply np.complex128(12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 166s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 166s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 166s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443401 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 166s Multiply 6.283185307179586 and -0.687 166s Multiply np.complex128(12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 166s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 166s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 166s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443401 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 166s Multiply 6.283185307179586 and 0.687 166s Multiply np.complex128(12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 166s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 166s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 166s Multiply 4.0 and 1.0 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 166s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 166s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 166s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 166s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 166s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 166s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 166s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 166s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 166s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 166s 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)] 166s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 166s [-0.00045859, 0.00518347, -0.00250548], 166s [ 0.00626996, -0.00250548, 0.05219872]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 166s Multiply np.complex128(16.288222420822137+0.128j) and 0.6251344797852849 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 166s Multiply 6.283185307179586 and 1.8042000000000002 166s Multiply np.complex128(10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 166s [-0.00045859, 0.00518347, -0.00250548], 166s [ 0.00626996, -0.00250548, 0.05219872]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 166s Multiply np.complex128(16.288222420822137+0.128j) and 0.6251344797852849 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 166s Multiply 6.283185307179586 and -1.8042000000000002 166s Multiply np.complex128(10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 166s [-0.00045859, 0.00518347, -0.00250548], 166s [ 0.00626996, -0.00250548, 0.05219872]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 166s Multiply np.complex128(16.288222420822137+0.128j) and 0.6251344797852849 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 166s Multiply 6.283185307179586 and -1.8042000000000002 166s Multiply np.complex128(10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 166s [-0.00045859, 0.00518347, -0.00250548], 166s [ 0.00626996, -0.00250548, 0.05219872]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 166s Multiply np.complex128(16.288222420822137+0.128j) and 0.6251344797852849 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 166s Multiply 6.283185307179586 and 1.8042000000000002 166s Multiply np.complex128(10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 166s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 166s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 166s Multiply 4.0 and 1.0 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 166s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 166s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 166s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 166s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 166s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 166s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 166s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 166s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 166s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 166s 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)] 166s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 166s [ 0. , 0.0056547 , -0.0014317 ], 166s [ 0.00174166, -0.0014317 , 0.01875892]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 166s Multiply np.complex128(9.89616245235422+0.036j) and 0.8446522821729963 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 166s Multiply 6.283185307179586 and 1.4862 166s Multiply np.complex128(8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 166s [ 0. , 0.0056547 , -0.0014317 ], 166s [ 0.00174166, -0.0014317 , 0.01875892]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 166s Multiply np.complex128(9.89616245235422+0.036j) and 0.8446522821729963 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 166s Multiply 6.283185307179586 and -1.4862 166s Multiply np.complex128(8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 166s [ 0. , 0.0056547 , -0.0014317 ], 166s [ 0.00174166, -0.0014317 , 0.01875892]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 166s Multiply np.complex128(9.89616245235422+0.036j) and 0.8446522821729963 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 166s Multiply 6.283185307179586 and -1.4862 166s Multiply np.complex128(8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 166s [ 0. , 0.0056547 , -0.0014317 ], 166s [ 0.00174166, -0.0014317 , 0.01875892]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 166s Multiply np.complex128(9.89616245235422+0.036j) and 0.8446522821729963 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 166s Multiply 6.283185307179586 and 1.4862 166s Multiply np.complex128(8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 166s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 166s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 166s Multiply 4.0 and 1.0 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 166s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 166s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 166s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 166s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 166s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 166s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 166s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 166s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 166s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 166s 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)] 166s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 166s [ 0.00045859, 0.0050264 , -0.00250548], 166s [ 0.00104499, -0.00250548, 0.02854618]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 166s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 166s Multiply 6.283185307179586 and 1.9274999999999998 166s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 166s [ 0.00045859, 0.0050264 , -0.00250548], 166s [ 0.00104499, -0.00250548, 0.02854618]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 166s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 166s Multiply 6.283185307179586 and -1.9274999999999998 166s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 166s [ 0.00045859, 0.0050264 , -0.00250548], 166s [ 0.00104499, -0.00250548, 0.02854618]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 166s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 166s Multiply 6.283185307179586 and -1.9274999999999998 166s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 166s [ 0.00045859, 0.0050264 , -0.00250548], 166s [ 0.00104499, -0.00250548, 0.02854618]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 166s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 166s Multiply 6.283185307179586 and 1.9274999999999998 166s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 166s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 166s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 166s Multiply 4.0 and 1.0 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 166s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 166s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 166s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 166s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 166s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 166s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 166s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 166s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 166s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 166s 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)] 166s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 166s [ 0.00168151, 0.00644007, -0.00357926], 166s [ 0.00104499, -0.00357926, 0.02854618]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 166s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 166s Multiply 6.283185307179586 and 2.5134 166s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 166s [ 0.00168151, 0.00644007, -0.00357926], 166s [ 0.00104499, -0.00357926, 0.02854618]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 166s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 166s Multiply 6.283185307179586 and -2.5134 166s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 166s [ 0.00168151, 0.00644007, -0.00357926], 166s [ 0.00104499, -0.00357926, 0.02854618]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 166s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 166s Multiply 6.283185307179586 and -2.5134 166s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 166s [ 0.00168151, 0.00644007, -0.00357926], 166s [ 0.00104499, -0.00357926, 0.02854618]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 166s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 166s Multiply 6.283185307179586 and 2.5134 166s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 166s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 166s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 166s Multiply 4.0 and 1.0 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 166s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 166s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 166s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 166s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 166s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 166s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 166s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 166s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 166s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 166s 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)] 166s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 166s [ 0.0021401 , 0.00534055, -0.00357926], 166s [-0.00208999, -0.00357926, 0.03670223]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 166s Multiply np.complex128(9.89616245235422+0.036j) and 0.7186936942823524 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 166s Multiply 6.283185307179586 and 2.6577 166s Multiply np.complex128(7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 166s [ 0.0021401 , 0.00534055, -0.00357926], 166s [-0.00208999, -0.00357926, 0.03670223]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 166s Multiply np.complex128(9.89616245235422+0.036j) and 0.7186936942823524 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 166s Multiply 6.283185307179586 and -2.6577 166s Multiply np.complex128(7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 166s [ 0.0021401 , 0.00534055, -0.00357926], 166s [-0.00208999, -0.00357926, 0.03670223]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 166s Multiply np.complex128(9.89616245235422+0.036j) and 0.7186936942823524 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 166s Multiply 6.283185307179586 and -2.6577 166s Multiply np.complex128(7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 166s [ 0.0021401 , 0.00534055, -0.00357926], 166s [-0.00208999, -0.00357926, 0.03670223]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 166s Multiply np.complex128(9.89616245235422+0.036j) and 0.7186936942823524 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 166s Multiply 6.283185307179586 and 2.6577 166s Multiply np.complex128(7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 166s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 166s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 166s Multiply 4.0 and 1.0 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 166s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 166s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 166s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 166s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 166s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 166s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 166s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 166s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 166s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 166s 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)] 166s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 166s [ 0.00168151, 0.00659715, -0.00357926], 166s [-0.00069666, -0.00357926, 0.02854618]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 166s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 166s Multiply 6.283185307179586 and 2.2275 166s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 166s [ 0.00168151, 0.00659715, -0.00357926], 166s [-0.00069666, -0.00357926, 0.02854618]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 166s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 166s Multiply 6.283185307179586 and -2.2275 166s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 166s [ 0.00168151, 0.00659715, -0.00357926], 166s [-0.00069666, -0.00357926, 0.02854618]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 166s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 166s Multiply 6.283185307179586 and -2.2275 166s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 166s [ 0.00168151, 0.00659715, -0.00357926], 166s [-0.00069666, -0.00357926, 0.02854618]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 166s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 166s Multiply 6.283185307179586 and 2.2275 166s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 166s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 166s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 166s Multiply 4.0 and 1.0 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 166s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 166s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 166s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 166s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 166s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 166s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 166s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 166s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 166s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 166s 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)] 166s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 166s [ 0.00045859, 0.00408395, -0.00178963], 166s [-0.00069666, -0.00178963, 0.03588662]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 166s Multiply np.complex128(9.89616245235422+0.036j) and 0.7239886357083922 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 166s Multiply 6.283185307179586 and 1.6461 166s Multiply np.complex128(7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 166s [ 0.00045859, 0.00408395, -0.00178963], 166s [-0.00069666, -0.00178963, 0.03588662]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 166s Multiply np.complex128(9.89616245235422+0.036j) and 0.7239886357083922 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 166s Multiply 6.283185307179586 and -1.6461 166s Multiply np.complex128(7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 166s [ 0.00045859, 0.00408395, -0.00178963], 166s [-0.00069666, -0.00178963, 0.03588662]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 166s Multiply np.complex128(9.89616245235422+0.036j) and 0.7239886357083922 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 166s Multiply 6.283185307179586 and -1.6461 166s Multiply np.complex128(7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 166s [ 0.00045859, 0.00408395, -0.00178963], 166s [-0.00069666, -0.00178963, 0.03588662]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 166s Multiply np.complex128(9.89616245235422+0.036j) and 0.7239886357083922 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 166s Multiply 6.283185307179586 and 1.6461 166s Multiply np.complex128(7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 166s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 166s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 166s Multiply 4.0 and 1.0 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 166s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 166s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 166s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 166s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 166s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 166s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 166s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 166s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 166s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 166s 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)] 166s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 166s [ 0.00076432, 0.0043981 , -0.00071585], 166s [ 0.00208999, -0.00071585, 0.02528376]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 166s Multiply np.complex128(9.89616245235422+0.036j) and 0.7964795718997826 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 166s Multiply 6.283185307179586 and 0.8619 166s Multiply np.complex128(7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 166s [ 0.00076432, 0.0043981 , -0.00071585], 166s [ 0.00208999, -0.00071585, 0.02528376]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 166s Multiply np.complex128(9.89616245235422+0.036j) and 0.7964795718997826 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 166s Multiply 6.283185307179586 and -0.8619 166s Multiply np.complex128(7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 166s [ 0.00076432, 0.0043981 , -0.00071585], 166s [ 0.00208999, -0.00071585, 0.02528376]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 166s Multiply np.complex128(9.89616245235422+0.036j) and 0.7964795718997826 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 166s Multiply 6.283185307179586 and -0.8619 166s Multiply np.complex128(7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 166s Multiply -1 and array([0, 0, 3]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 166s [ 0.00076432, 0.0043981 , -0.00071585], 166s [ 0.00208999, -0.00071585, 0.02528376]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 166s Multiply np.complex128(9.89616245235422+0.036j) and 0.7964795718997826 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 166s Multiply 6.283185307179586 and 0.8619 166s Multiply np.complex128(7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 166s _space_group.multiplicity: is_value True provide_value True value 4 166s Function passed variables array([0, 1, 1]) {'o': np.float64(7.089183774059499), 'c': np.float64(4.937241951340578), 'h': np.float64(0.8251013988543182)} 166s names in cat = {'_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.fract_y', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site_aniso.B_22', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.occupancy_su'} 166s names in cat -> ['_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site.fract_y', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site_aniso.U_33', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity'] 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 166s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 166s Multiply 4.0 and 1.0 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 166s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 166s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 166s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 166s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 166s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 166s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 166s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 166s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 166s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 166s 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)] 166s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 166s [-0.00122291, 0.00518347, -0.00250548], 166s [ 0.00592163, -0.00250548, 0.03507102]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 166s Multiply np.complex128(28.544735096237996+0.128j) and 0.9653702972323704 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 166s Multiply 6.283185307179586 and 0.7978999999999999 166s Multiply np.complex128(27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 166s [-0.00122291, 0.00518347, -0.00250548], 166s [ 0.00592163, -0.00250548, 0.03507102]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 166s Multiply np.complex128(28.544735096237996+0.128j) and 0.9557437397415288 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 166s Multiply 6.283185307179586 and 0.9769 166s Multiply np.complex128(27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 166s [-0.00122291, 0.00518347, -0.00250548], 166s [ 0.00592163, -0.00250548, 0.03507102]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 166s Multiply np.complex128(28.544735096237996+0.128j) and 0.9653702972323704 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 166s Multiply 6.283185307179586 and -0.7978999999999999 166s Multiply np.complex128(27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 166s [-0.00122291, 0.00518347, -0.00250548], 166s [ 0.00592163, -0.00250548, 0.03507102]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 166s Multiply np.complex128(28.544735096237996+0.128j) and 0.9557437397415288 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 166s Multiply 6.283185307179586 and 0.023100000000000037 166s Multiply np.complex128(27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 166s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 166s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 166s Multiply 4.0 and 1.0 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 166s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 166s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 166s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 166s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 166s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 166s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 166s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 166s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 166s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 166s 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)] 166s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 166s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 166s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 166s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 166s Multiply 6.283185307179586 and 0.7452 166s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 166s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 166s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 166s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 166s Multiply 6.283185307179586 and 0.7872 166s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 166s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 166s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 166s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 166s Multiply 6.283185307179586 and -0.7452 166s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 166s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 166s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 166s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 166s Multiply 6.283185307179586 and 0.21280000000000002 166s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 166s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 166s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 166s Multiply 4.0 and 1.0 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 166s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 166s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 166s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 166s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 166s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 166s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 166s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 166s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 166s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 166s 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)] 166s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 166s [-0.00045859, 0.00518347, -0.00250548], 166s [ 0.00626996, -0.00250548, 0.05219872]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 166s Multiply np.complex128(28.544735096237996+0.128j) and 0.9489765141100168 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 166s Multiply 6.283185307179586 and 1.1721 166s Multiply np.complex128(27.08828320782179+0.12146899380608216j) and (0.47014947936152074+0.8825868042612528j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 166s [-0.00045859, 0.00518347, -0.00250548], 166s [ 0.00626996, -0.00250548, 0.05219872]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 166s Multiply np.complex128(28.544735096237996+0.128j) and 0.9395134334696358 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 166s Multiply 6.283185307179586 and 0.46929999999999994 166s Multiply np.complex128(26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 166s [-0.00045859, 0.00518347, -0.00250548], 166s [ 0.00626996, -0.00250548, 0.05219872]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 166s Multiply np.complex128(28.544735096237996+0.128j) and 0.9489765141100168 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 166s Multiply 6.283185307179586 and -1.1721 166s Multiply np.complex128(27.08828320782179+0.12146899380608216j) and (0.47014947936152074-0.8825868042612528j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 166s [-0.00045859, 0.00518347, -0.00250548], 166s [ 0.00626996, -0.00250548, 0.05219872]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 166s Multiply np.complex128(28.544735096237996+0.128j) and 0.9395134334696358 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 166s Multiply 6.283185307179586 and 0.5307000000000001 166s Multiply np.complex128(26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 166s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 166s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 166s Multiply 4.0 and 1.0 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 166s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 166s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 166s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 166s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 166s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 166s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 166s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 166s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 166s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 166s 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)] 166s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 166s [ 0. , 0.0056547 , -0.0014317 ], 166s [ 0.00174166, -0.0014317 , 0.01875892]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 166s Multiply np.complex128(19.816967805362314+0.036j) and 0.9786803411779742 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 166s Multiply 6.283185307179586 and 1.1884 166s Multiply np.complex128(19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 166s [ 0. , 0.0056547 , -0.0014317 ], 166s [ 0.00174166, -0.0014317 , 0.01875892]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 166s Multiply np.complex128(19.816967805362314+0.036j) and 0.9730916341856838 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 166s Multiply 6.283185307179586 and 0.6976 166s Multiply np.complex128(19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 166s [ 0. , 0.0056547 , -0.0014317 ], 166s [ 0.00174166, -0.0014317 , 0.01875892]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 166s Multiply np.complex128(19.816967805362314+0.036j) and 0.9786803411779742 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 166s Multiply 6.283185307179586 and -1.1884 166s Multiply np.complex128(19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 166s [ 0. , 0.0056547 , -0.0014317 ], 166s [ 0.00174166, -0.0014317 , 0.01875892]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 166s Multiply np.complex128(19.816967805362314+0.036j) and 0.9730916341856838 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 166s Multiply 6.283185307179586 and 0.30240000000000006 166s Multiply np.complex128(19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 166s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 166s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 166s Multiply 4.0 and 1.0 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 166s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 166s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 166s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 166s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 166s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 166s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 166s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 166s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 166s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 166s 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)] 166s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 166s [ 0.00045859, 0.0050264 , -0.00250548], 166s [ 0.00104499, -0.00250548, 0.02854618]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 166s Multiply np.complex128(19.816967805362314+0.036j) and 0.9718424185580988 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 166s Multiply 6.283185307179586 and 1.3129 166s Multiply np.complex128(19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 166s [ 0.00045859, 0.0050264 , -0.00250548], 166s [ 0.00104499, -0.00250548, 0.02854618]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 166s Multiply np.complex128(19.816967805362314+0.036j) and 0.9621513218451488 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 166s Multiply 6.283185307179586 and 0.5278999999999999 166s Multiply np.complex128(19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 166s [ 0.00045859, 0.0050264 , -0.00250548], 166s [ 0.00104499, -0.00250548, 0.02854618]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 166s Multiply np.complex128(19.816967805362314+0.036j) and 0.9718424185580988 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 166s Multiply 6.283185307179586 and -1.3129 166s Multiply np.complex128(19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 166s [ 0.00045859, 0.0050264 , -0.00250548], 166s [ 0.00104499, -0.00250548, 0.02854618]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 166s Multiply np.complex128(19.816967805362314+0.036j) and 0.9621513218451488 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 166s Multiply 6.283185307179586 and 0.47209999999999996 166s Multiply np.complex128(19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 166s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 166s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 166s Multiply 4.0 and 1.0 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 166s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 166s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 166s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 166s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 166s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 166s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 166s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 166s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 166s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 166s 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)] 166s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 166s [ 0.00168151, 0.00644007, -0.00357926], 166s [ 0.00104499, -0.00357926, 0.02854618]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 166s Multiply np.complex128(19.816967805362314+0.036j) and 0.972555898138409 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 166s Multiply 6.283185307179586 and 1.5866 166s Multiply np.complex128(19.27310892232408+0.03501201233298272j) and (-0.8555811757594806-0.5176686697937444j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 166s [ 0.00168151, 0.00644007, -0.00357926], 166s [ 0.00104499, -0.00357926, 0.02854618]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 166s Multiply np.complex128(19.816967805362314+0.036j) and 0.958730971732089 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 166s Multiply 6.283185307179586 and 0.41100000000000014 166s Multiply np.complex128(18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 166s [ 0.00168151, 0.00644007, -0.00357926], 166s [ 0.00104499, -0.00357926, 0.02854618]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 166s Multiply np.complex128(19.816967805362314+0.036j) and 0.972555898138409 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 166s Multiply 6.283185307179586 and -1.5866 166s Multiply np.complex128(19.27310892232408+0.03501201233298272j) and (-0.8555811757594806+0.5176686697937444j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 166s [ 0.00168151, 0.00644007, -0.00357926], 166s [ 0.00104499, -0.00357926, 0.02854618]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 166s Multiply np.complex128(19.816967805362314+0.036j) and 0.958730971732089 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 166s Multiply 6.283185307179586 and 0.589 166s Multiply np.complex128(18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 166s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 166s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 166s Multiply 4.0 and 1.0 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 166s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 166s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 166s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 166s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 166s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 166s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 166s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 166s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 166s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 166s 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)] 166s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 166s [ 0.0021401 , 0.00534055, -0.00357926], 166s [-0.00208999, -0.00357926, 0.03670223]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 166s Multiply np.complex128(19.816967805362314+0.036j) and 0.9657171901190778 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 166s Multiply 6.283185307179586 and 1.7388 166s Multiply np.complex128(19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 166s [ 0.0021401 , 0.00534055, -0.00357926], 166s [-0.00208999, -0.00357926, 0.03670223]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 166s Multiply np.complex128(19.816967805362314+0.036j) and 0.9519894762588565 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 166s Multiply 6.283185307179586 and 0.46699999999999997 166s Multiply np.complex128(18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 166s [ 0.0021401 , 0.00534055, -0.00357926], 166s [-0.00208999, -0.00357926, 0.03670223]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 166s Multiply np.complex128(19.816967805362314+0.036j) and 0.9657171901190778 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 166s Multiply 6.283185307179586 and -1.7388 166s Multiply np.complex128(19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 166s [ 0.0021401 , 0.00534055, -0.00357926], 166s [-0.00208999, -0.00357926, 0.03670223]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 166s Multiply np.complex128(19.816967805362314+0.036j) and 0.9519894762588565 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 166s Multiply 6.283185307179586 and 0.533 166s Multiply np.complex128(18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 166s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 166s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 166s Multiply 4.0 and 1.0 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 166s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 166s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 166s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 166s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 166s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 166s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 166s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 166s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 166s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 166s 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)] 166s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 166s [ 0.00168151, 0.00659715, -0.00357926], 166s [-0.00069666, -0.00357926, 0.02854618]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 166s Multiply np.complex128(19.816967805362314+0.036j) and 0.972403145927135 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 166s Multiply 6.283185307179586 and 1.6203 166s Multiply np.complex128(19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 166s [ 0.00168151, 0.00659715, -0.00357926], 166s [-0.00069666, -0.00357926, 0.02854618]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 166s Multiply np.complex128(19.816967805362314+0.036j) and 0.9585803909004582 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 166s Multiply 6.283185307179586 and 0.6353000000000001 166s Multiply np.complex128(18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 166s [ 0.00168151, 0.00659715, -0.00357926], 166s [-0.00069666, -0.00357926, 0.02854618]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 166s Multiply np.complex128(19.816967805362314+0.036j) and 0.972403145927135 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 166s Multiply 6.283185307179586 and -1.6203 166s Multiply np.complex128(19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 166s [ 0.00168151, 0.00659715, -0.00357926], 166s [-0.00069666, -0.00357926, 0.02854618]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 166s Multiply np.complex128(19.816967805362314+0.036j) and 0.9585803909004582 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 166s Multiply 6.283185307179586 and 0.3647 166s Multiply np.complex128(18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 166s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 166s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 166s Multiply 4.0 and 1.0 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 166s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 166s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 166s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 166s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 166s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 166s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 166s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 166s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 166s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 166s 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)] 166s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 166s [ 0.00045859, 0.00408395, -0.00178963], 166s [-0.00069666, -0.00178963, 0.03588662]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 166s Multiply np.complex128(19.816967805362314+0.036j) and 0.9642628955422949 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 166s Multiply 6.283185307179586 and 1.3462 166s Multiply np.complex128(19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 166s [ 0.00045859, 0.00408395, -0.00178963], 166s [-0.00069666, -0.00178963, 0.03588662]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 166s Multiply np.complex128(19.816967805362314+0.036j) and 0.9573848446048031 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 166s Multiply 6.283185307179586 and 0.7487999999999999 166s Multiply np.complex128(18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 166s [ 0.00045859, 0.00408395, -0.00178963], 166s [-0.00069666, -0.00178963, 0.03588662]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 166s Multiply np.complex128(19.816967805362314+0.036j) and 0.9642628955422949 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 166s Multiply 6.283185307179586 and -1.3462 166s Multiply np.complex128(19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 166s [ 0.00045859, 0.00408395, -0.00178963], 166s [-0.00069666, -0.00178963, 0.03588662]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 166s Multiply np.complex128(19.816967805362314+0.036j) and 0.9573848446048031 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 166s Multiply 6.283185307179586 and 0.2512 166s Multiply np.complex128(18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 166s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 166s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 166s Multiply 4.0 and 1.0 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 166s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 166s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 166s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 166s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 166s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 166s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 166s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 166s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 166s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 166s 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)] 166s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 166s [ 0.00076432, 0.0043981 , -0.00071585], 166s [ 0.00208999, -0.00071585, 0.02528376]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 166s Multiply np.complex128(19.816967805362314+0.036j) and 0.9721451540056394 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 166s Multiply 6.283185307179586 and 0.8965 166s Multiply np.complex128(19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 166s [ 0.00076432, 0.0043981 , -0.00071585], 166s [ 0.00208999, -0.00071585, 0.02528376]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 166s Multiply np.complex128(19.816967805362314+0.036j) and 0.9693654859738761 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 166s Multiply 6.283185307179586 and 0.8219 166s Multiply np.complex128(19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 166s [ 0.00076432, 0.0043981 , -0.00071585], 166s [ 0.00208999, -0.00071585, 0.02528376]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 166s Multiply np.complex128(19.816967805362314+0.036j) and 0.9721451540056394 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 166s Multiply 6.283185307179586 and -0.8965 166s Multiply np.complex128(19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 166s Multiply -1 and array([0, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 166s [ 0.00076432, 0.0043981 , -0.00071585], 166s [ 0.00208999, -0.00071585, 0.02528376]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 166s Multiply np.complex128(19.816967805362314+0.036j) and 0.9693654859738761 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 166s Multiply 6.283185307179586 and 0.17810000000000004 166s Multiply np.complex128(19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 166s _space_group.multiplicity: is_value True provide_value True value 4 166s Function passed variables array([1, 1, 1]) {'o': np.float64(6.958571589938414), 'c': np.float64(4.798547239854071), 'h': np.float64(0.8009990954909061)} 166s names in cat = {'_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.fract_y', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site_aniso.B_22', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.occupancy_su'} 166s names in cat -> ['_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site.fract_y', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site_aniso.U_33', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity'] 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 166s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 166s Multiply 4.0 and 1.0 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 166s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 166s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 166s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 166s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 166s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 166s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 166s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 166s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 166s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 166s 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)] 166s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s Multiply -1 and array([1, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 166s [-0.00122291, 0.00518347, -0.00250548], 166s [ 0.00592163, -0.00250548, 0.03507102]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 166s Multiply np.complex128(28.022286359753654+0.128j) and 0.9522238003557777 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 166s Multiply 6.283185307179586 and 1.3484 166s Multiply np.complex128(26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 166s Multiply -1 and array([1, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 166s [-0.00122291, 0.00518347, -0.00250548], 166s [ 0.00592163, -0.00250548, 0.03507102]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 166s Multiply np.complex128(28.022286359753654+0.128j) and 0.9381280943508415 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 166s Multiply 6.283185307179586 and 0.9264 166s Multiply np.complex128(26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 166s Multiply -1 and array([1, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 166s [-0.00122291, 0.00518347, -0.00250548], 166s [ 0.00592163, -0.00250548, 0.03507102]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 166s Multiply np.complex128(28.022286359753654+0.128j) and 0.9522238003557777 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 166s Multiply 6.283185307179586 and -1.3484 166s Multiply np.complex128(26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 166s Multiply -1 and array([1, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 166s [-0.00122291, 0.00518347, -0.00250548], 166s [ 0.00592163, -0.00250548, 0.03507102]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 166s Multiply np.complex128(28.022286359753654+0.128j) and 0.9381280943508415 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 166s Multiply 6.283185307179586 and 1.0736 166s Multiply np.complex128(26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 166s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 166s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 166s Multiply 4.0 and 1.0 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 166s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 166s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 166s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 166s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 166s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 166s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 166s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 166s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 166s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 166s 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)] 166s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s Multiply -1 and array([1, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 166s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 166s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 166s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 166s Multiply 6.283185307179586 and 1.1461000000000001 166s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 166s Multiply -1 and array([1, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 166s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 166s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 166s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 166s Multiply 6.283185307179586 and 0.8863 166s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 166s Multiply -1 and array([1, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 166s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 166s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 166s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 166s Multiply 6.283185307179586 and -1.1461000000000001 166s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 166s Multiply -1 and array([1, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 166s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 166s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 166s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 166s Multiply 6.283185307179586 and 1.1137000000000001 166s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 166s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 166s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 166s Multiply 4.0 and 1.0 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 166s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 166s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 166s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 166s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 166s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 166s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 166s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 166s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 166s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 166s 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)] 166s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s Multiply -1 and array([1, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 166s [-0.00045859, 0.00518347, -0.00250548], 166s [ 0.00626996, -0.00250548, 0.05219872]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 166s Multiply np.complex128(28.022286359753654+0.128j) and 0.9334169705230049 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 166s Multiply 6.283185307179586 and 1.4222000000000001 166s Multiply np.complex128(26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 166s Multiply -1 and array([1, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 166s [-0.00045859, 0.00518347, -0.00250548], 166s [ 0.00626996, -0.00250548, 0.05219872]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 166s Multiply np.complex128(28.022286359753654+0.128j) and 0.9224154421721962 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 166s Multiply 6.283185307179586 and 0.7192 166s Multiply np.complex128(25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 166s Multiply -1 and array([1, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 166s [-0.00045859, 0.00518347, -0.00250548], 166s [ 0.00626996, -0.00250548, 0.05219872]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 166s Multiply np.complex128(28.022286359753654+0.128j) and 0.9334169705230049 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 166s Multiply 6.283185307179586 and -1.4222000000000001 166s Multiply np.complex128(26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 166s Multiply -1 and array([1, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 166s [-0.00045859, 0.00518347, -0.00250548], 166s [ 0.00626996, -0.00250548, 0.05219872]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 166s Multiply np.complex128(28.022286359753654+0.128j) and 0.9224154421721962 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 166s Multiply 6.283185307179586 and 1.2808000000000002 166s Multiply np.complex128(25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 166s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 166s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 166s Multiply 4.0 and 1.0 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 166s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 166s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 166s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 166s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 166s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 166s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 166s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 166s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 166s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 166s 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)] 166s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s Multiply -1 and array([1, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 166s [ 0. , 0.0056547 , -0.0014317 ], 166s [ 0.00174166, -0.0014317 , 0.01875892]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 166s Multiply np.complex128(19.262188959416285+0.036j) and 0.9712231909188231 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 166s Multiply 6.283185307179586 and 1.6054 166s Multiply np.complex128(18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 166s Multiply -1 and array([1, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 166s [ 0. , 0.0056547 , -0.0014317 ], 166s [ 0.00174166, -0.0014317 , 0.01875892]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 166s Multiply np.complex128(19.262188959416285+0.036j) and 0.965677067624235 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 166s Multiply 6.283185307179586 and 0.7806 166s Multiply np.complex128(18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 166s Multiply -1 and array([1, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 166s [ 0. , 0.0056547 , -0.0014317 ], 166s [ 0.00174166, -0.0014317 , 0.01875892]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 166s Multiply np.complex128(19.262188959416285+0.036j) and 0.9712231909188231 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 166s Multiply 6.283185307179586 and -1.6054 166s Multiply np.complex128(18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 166s Multiply -1 and array([1, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 166s [ 0. , 0.0056547 , -0.0014317 ], 166s [ 0.00174166, -0.0014317 , 0.01875892]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 166s Multiply np.complex128(19.262188959416285+0.036j) and 0.965677067624235 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 166s Multiply 6.283185307179586 and 1.2194 166s Multiply np.complex128(18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 166s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 166s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 166s Multiply 4.0 and 1.0 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 166s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 166s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 166s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 166s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 166s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 166s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 166s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 166s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 166s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 166s 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)] 166s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s Multiply -1 and array([1, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 166s [ 0.00045859, 0.0050264 , -0.00250548], 166s [ 0.00104499, -0.00250548, 0.02854618]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 166s Multiply np.complex128(19.262188959416285+0.036j) and 0.9650402414561352 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 166s Multiply 6.283185307179586 and 1.6274 166s Multiply np.complex128(18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 166s Multiply -1 and array([1, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 166s [ 0.00045859, 0.0050264 , -0.00250548], 166s [ 0.00104499, -0.00250548, 0.02854618]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 166s Multiply np.complex128(19.262188959416285+0.036j) and 0.9571711735006312 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., 1., 0.], 166s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 166s Multiply 6.283185307179586 and 0.7133999999999999 166s Multiply np.complex128(18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 166s Multiply -1 and array([1, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 166s [ 0.00045859, 0.0050264 , -0.00250548], 166s [ 0.00104499, -0.00250548, 0.02854618]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) 166s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 166s Multiply np.complex128(19.262188959416285+0.036j) and 0.9650402414561352 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[-1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 166s Multiply 6.283185307179586 and -1.6274 166s Multiply np.complex128(18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 166s Multiply -1 and array([1, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 166s [ 0.00045859, 0.0050264 , -0.00250548], 166s [ 0.00104499, -0.00250548, 0.02854618]]) 166s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) 166s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 166s Multiply np.complex128(19.262188959416285+0.036j) and 0.9571711735006312 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 166s Multiply array([[ 1., 0., 0.], 166s [ 0., -1., 0.], 166s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 166s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 166s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 166s Multiply 6.283185307179586 and 1.2866 166s Multiply np.complex128(18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 166s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 166s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 166s Multiply 4.0 and 1.0 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 166s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 166s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 166s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 166s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 166s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 166s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 166s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 166s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 166s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 166s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 166s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 166s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 166s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 166s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 166s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 166s 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)] 166s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 166s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 166s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 166s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 166s Multiply -1 and array([1, 1, 1]) 166s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 166s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 166s [0., 1., 0.], 166s [0., 0., 1.]]) 166s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 166s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 166s [ 0.00168151, 0.00644007, -0.00357926], 166s [ 0.00104499, -0.00357926, 0.02854618]]) 167s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 167s [0., 1., 0.], 167s [0., 0., 1.]]) 167s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 167s Multiply np.complex128(19.262188959416285+0.036j) and 0.9609561941448496 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 167s Multiply array([[1., 0., 0.], 167s [0., 1., 0.], 167s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 167s Multiply 6.283185307179586 and 1.8655 167s Multiply np.complex128(18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 167s Multiply -1 and array([1, 1, 1]) 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 167s [ 0., 1., 0.], 167s [ 0., 0., -1.]]) 167s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 167s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 167s [ 0.00168151, 0.00644007, -0.00357926], 167s [ 0.00104499, -0.00357926, 0.02854618]]) 167s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 167s [ 0., 1., 0.], 167s [ 0., 0., -1.]]) 167s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 167s Multiply np.complex128(19.262188959416285+0.036j) and 0.9536891756048913 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., 1., 0.], 167s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 167s Multiply 6.283185307179586 and 0.6321000000000002 167s Multiply np.complex128(18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 167s Multiply -1 and array([1, 1, 1]) 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., -1.]]) 167s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 167s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 167s [ 0.00168151, 0.00644007, -0.00357926], 167s [ 0.00104499, -0.00357926, 0.02854618]]) 167s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., -1.]]) 167s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 167s Multiply np.complex128(19.262188959416285+0.036j) and 0.9609561941448496 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 167s Multiply 6.283185307179586 and -1.8655 167s Multiply np.complex128(18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 167s Multiply -1 and array([1, 1, 1]) 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., 1.]]) 167s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 167s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 167s [ 0.00168151, 0.00644007, -0.00357926], 167s [ 0.00104499, -0.00357926, 0.02854618]]) 167s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., 1.]]) 167s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 167s Multiply np.complex128(19.262188959416285+0.036j) and 0.9536891756048913 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 167s Multiply array([[ 1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 167s Multiply 6.283185307179586 and 1.3679 167s Multiply np.complex128(18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 167s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 167s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 167s Multiply 4.0 and 1.0 167s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 167s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 167s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 167s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 167s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 167s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 167s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 167s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 167s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 167s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 167s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 167s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 167s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 167s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 167s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 167s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 167s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 167s 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)] 167s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 167s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 167s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 167s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 167s Multiply -1 and array([1, 1, 1]) 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 167s [0., 1., 0.], 167s [0., 0., 1.]]) 167s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 167s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 167s [ 0.0021401 , 0.00534055, -0.00357926], 167s [-0.00208999, -0.00357926, 0.03670223]]) 167s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 167s [0., 1., 0.], 167s [0., 0., 1.]]) 167s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 167s Multiply np.complex128(19.262188959416285+0.036j) and 0.9574668627857501 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 167s Multiply array([[1., 0., 0.], 167s [0., 1., 0.], 167s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 167s Multiply 6.283185307179586 and 2.0805 167s Multiply np.complex128(18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 167s Multiply -1 and array([1, 1, 1]) 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 167s [ 0., 1., 0.], 167s [ 0., 0., -1.]]) 167s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 167s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 167s [ 0.0021401 , 0.00534055, -0.00357926], 167s [-0.00208999, -0.00357926, 0.03670223]]) 167s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 167s [ 0., 1., 0.], 167s [ 0., 0., -1.]]) 167s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 167s Multiply np.complex128(19.262188959416285+0.036j) and 0.9519708993087251 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., 1., 0.], 167s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 167s Multiply 6.283185307179586 and 0.6253000000000001 167s Multiply np.complex128(18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 167s Multiply -1 and array([1, 1, 1]) 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., -1.]]) 167s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 167s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 167s [ 0.0021401 , 0.00534055, -0.00357926], 167s [-0.00208999, -0.00357926, 0.03670223]]) 167s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., -1.]]) 167s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 167s Multiply np.complex128(19.262188959416285+0.036j) and 0.9574668627857501 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 167s Multiply 6.283185307179586 and -2.0805 167s Multiply np.complex128(18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 167s Multiply -1 and array([1, 1, 1]) 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., 1.]]) 167s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 167s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 167s [ 0.0021401 , 0.00534055, -0.00357926], 167s [-0.00208999, -0.00357926, 0.03670223]]) 167s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., 1.]]) 167s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 167s Multiply np.complex128(19.262188959416285+0.036j) and 0.9519708993087251 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 167s Multiply array([[ 1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 167s Multiply 6.283185307179586 and 1.3747 167s Multiply np.complex128(18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 167s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 167s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 167s Multiply 4.0 and 1.0 167s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 167s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 167s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 167s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 167s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 167s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 167s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 167s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 167s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 167s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 167s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 167s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 167s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 167s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 167s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 167s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 167s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 167s 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)] 167s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 167s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 167s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 167s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 167s Multiply -1 and array([1, 1, 1]) 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 167s [0., 1., 0.], 167s [0., 0., 1.]]) 167s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 167s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 167s [ 0.00168151, 0.00659715, -0.00357926], 167s [-0.00069666, -0.00357926, 0.02854618]]) 167s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 167s [0., 1., 0.], 167s [0., 0., 1.]]) 167s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 167s Multiply np.complex128(19.262188959416285+0.036j) and 0.9622950399164023 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 167s Multiply array([[1., 0., 0.], 167s [0., 1., 0.], 167s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 167s Multiply 6.283185307179586 and 2.0648 167s Multiply np.complex128(18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 167s Multiply -1 and array([1, 1, 1]) 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 167s [ 0., 1., 0.], 167s [ 0., 0., -1.]]) 167s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 167s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 167s [ 0.00168151, 0.00659715, -0.00357926], 167s [-0.00069666, -0.00357926, 0.02854618]]) 167s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 167s [ 0., 1., 0.], 167s [ 0., 0., -1.]]) 167s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 167s Multiply np.complex128(19.262188959416285+0.036j) and 0.9550178966516092 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., 1., 0.], 167s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 167s Multiply 6.283185307179586 and 0.6908 167s Multiply np.complex128(18.395735184927588+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 167s Multiply -1 and array([1, 1, 1]) 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., -1.]]) 167s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 167s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 167s [ 0.00168151, 0.00659715, -0.00357926], 167s [-0.00069666, -0.00357926, 0.02854618]]) 167s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., -1.]]) 167s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 167s Multiply np.complex128(19.262188959416285+0.036j) and 0.9622950399164023 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 167s Multiply 6.283185307179586 and -2.0648 167s Multiply np.complex128(18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 167s Multiply -1 and array([1, 1, 1]) 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., 1.]]) 167s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 167s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 167s [ 0.00168151, 0.00659715, -0.00357926], 167s [-0.00069666, -0.00357926, 0.02854618]]) 167s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., 1.]]) 167s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 167s Multiply np.complex128(19.262188959416285+0.036j) and 0.9550178966516092 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 167s Multiply array([[ 1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 167s Multiply 6.283185307179586 and 1.3092000000000001 167s Multiply np.complex128(18.395735184927588+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 167s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 167s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 167s Multiply 4.0 and 1.0 167s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 167s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 167s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 167s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 167s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 167s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 167s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 167s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 167s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 167s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 167s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 167s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 167s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 167s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 167s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 167s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 167s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 167s 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)] 167s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 167s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 167s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 167s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 167s Multiply -1 and array([1, 1, 1]) 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 167s [0., 1., 0.], 167s [0., 0., 1.]]) 167s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 167s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 167s [ 0.00045859, 0.00408395, -0.00178963], 167s [-0.00069666, -0.00178963, 0.03588662]]) 167s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 167s [0., 1., 0.], 167s [0., 0., 1.]]) 167s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 167s Multiply np.complex128(19.262188959416285+0.036j) and 0.9584279443757461 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 167s Multiply array([[1., 0., 0.], 167s [0., 1., 0.], 167s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 167s Multiply 6.283185307179586 and 1.8259 167s Multiply np.complex128(18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 167s Multiply -1 and array([1, 1, 1]) 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 167s [ 0., 1., 0.], 167s [ 0., 0., -1.]]) 167s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 167s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 167s [ 0.00045859, 0.00408395, -0.00178963], 167s [-0.00069666, -0.00178963, 0.03588662]]) 167s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 167s [ 0., 1., 0.], 167s [ 0., 0., -1.]]) 167s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 167s Multiply np.complex128(19.262188959416285+0.036j) and 0.9533386884258271 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., 1., 0.], 167s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 167s Multiply 6.283185307179586 and 0.7690999999999999 167s Multiply np.complex128(18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 167s Multiply -1 and array([1, 1, 1]) 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., -1.]]) 167s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 167s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 167s [ 0.00045859, 0.00408395, -0.00178963], 167s [-0.00069666, -0.00178963, 0.03588662]]) 167s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., -1.]]) 167s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 167s Multiply np.complex128(19.262188959416285+0.036j) and 0.9584279443757461 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 167s Multiply 6.283185307179586 and -1.8259 167s Multiply np.complex128(18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 167s Multiply -1 and array([1, 1, 1]) 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., 1.]]) 167s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 167s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 167s [ 0.00045859, 0.00408395, -0.00178963], 167s [-0.00069666, -0.00178963, 0.03588662]]) 167s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., 1.]]) 167s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 167s Multiply np.complex128(19.262188959416285+0.036j) and 0.9533386884258271 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 167s Multiply array([[ 1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 167s Multiply 6.283185307179586 and 1.2309 167s Multiply np.complex128(18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 167s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 167s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 167s Multiply 4.0 and 1.0 167s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 167s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 167s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 167s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 167s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 167s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 167s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 167s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 167s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 167s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 167s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 167s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 167s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 167s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 167s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 167s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 167s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 167s 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)] 167s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 167s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 167s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 167s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 167s Multiply -1 and array([1, 1, 1]) 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 167s [0., 1., 0.], 167s [0., 0., 1.]]) 167s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 167s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 167s [ 0.00076432, 0.0043981 , -0.00071585], 167s [ 0.00208999, -0.00071585, 0.02528376]]) 167s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 167s [0., 1., 0.], 167s [0., 0., 1.]]) 167s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 167s Multiply np.complex128(19.262188959416285+0.036j) and 0.9624501586797809 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 167s Multiply array([[1., 0., 0.], 167s [0., 1., 0.], 167s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 167s Multiply 6.283185307179586 and 1.3514 167s Multiply np.complex128(18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 167s Multiply -1 and array([1, 1, 1]) 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 167s [ 0., 1., 0.], 167s [ 0., 0., -1.]]) 167s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 167s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 167s [ 0.00076432, 0.0043981 , -0.00071585], 167s [ 0.00208999, -0.00071585, 0.02528376]]) 167s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 167s [ 0., 1., 0.], 167s [ 0., 0., -1.]]) 167s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 167s Multiply np.complex128(19.262188959416285+0.036j) and 0.9626367734104639 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., 1., 0.], 167s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 167s Multiply 6.283185307179586 and 0.8669999999999999 167s Multiply np.complex128(18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 167s Multiply -1 and array([1, 1, 1]) 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., -1.]]) 167s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 167s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 167s [ 0.00076432, 0.0043981 , -0.00071585], 167s [ 0.00208999, -0.00071585, 0.02528376]]) 167s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., -1.]]) 167s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 167s Multiply np.complex128(19.262188959416285+0.036j) and 0.9624501586797809 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 167s Multiply 6.283185307179586 and -1.3514 167s Multiply np.complex128(18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 167s Multiply -1 and array([1, 1, 1]) 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., 1.]]) 167s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 167s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 167s [ 0.00076432, 0.0043981 , -0.00071585], 167s [ 0.00208999, -0.00071585, 0.02528376]]) 167s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., 1.]]) 167s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 167s Multiply np.complex128(19.262188959416285+0.036j) and 0.9626367734104639 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 167s Multiply array([[ 1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 167s Multiply 6.283185307179586 and 1.133 167s Multiply np.complex128(18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 167s _space_group.multiplicity: is_value True provide_value True value 4 167s Adding _refln.f_complex, found pre-existing names: ['_refln.index_h', '_refln.sin_theta_over_lambda', '_refln.f_meas', '_refln.hkl', '_refln.index_k', '_refln.index_l', '_refln.form_factor_table'] 167s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 167s _refln.f_complex: is_value True provide_value True value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 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', '_refln.f_complex'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']}. 168s Set _refln.f_complex to derived value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 168s Function passed variables (-24.483011935688943-0.14531513873147284j) 168s Function passed variables (-32.10013070476691-0.022105624142555236j) 168s Function passed variables (6.968572973478574+0.03567944175180271j) 168s Adding _refln.f_calc, found pre-existing names: ['_refln.index_h', '_refln.sin_theta_over_lambda', '_refln.f_meas', '_refln.hkl', '_refln.f_complex', '_refln.index_k', '_refln.index_l', '_refln.form_factor_table'] 168s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 168s _refln.f_calc: is_value True provide_value False value [24.483443179680258, 32.10013831623998, 6.968664313142063] 168s Turning [24.483443179680258, 32.10013831623998, 6.968664313142063] into string 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', '_refln.f_complex', '_refln.f_calc'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']} 168s Set _refln.F_calc to derived value [24.483443179680258, 32.10013831623998, 6.968664313142063] 168s CIF_CORE3.0.06 is a DDLm dictionary 168s Import mode All applied to following frames 168s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 168s COM_VAL1.4.05 is a DDLm dictionary 168s Import mode All applied to following frames 168s [] 168s Loopable cats:[] 168s Expansion list:{} 168s Expansion cat/obj values: {} 168s Keys for categories{} 168s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 168s TEMPL_ATTR1.4.08 is a DDLm dictionary 168s Import mode All applied to following frames 168s [] 168s Loopable cats:[] 168s Expansion list:{} 168s Expansion cat/obj values: {} 168s Keys for categories{} 168s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 168s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 168s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 168s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 168s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 168s Doing full dictionary initialisation 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: _cell.vector_b 168s Target id: _cell_measurement_refln.hkl 168s Found explicit loop category alias: c for cell_measurement_refln 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.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 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.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 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", '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 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 File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 168s r = errorfunc(token) 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: _space_group_symop.rt 168s Target id: _atom_sites_fract_transform.vector 168s Found explicit loop category alias: t for atom_sites_fract_transform 168s Target id: _refln.intensity_calc 168s Target id: _atom_type_scat.dispersion_imag 168s Found explicit loop category alias: q for atom_type_scat 168s Target id: _refln.a_calc 168s Target id: _atom_type.number_in_cell 168s Found explicit loop category alias: t for atom_type 168s Target id: _atom_type_scat.cromer_mann_coeffs 168s Found explicit loop category alias: t for atom_type_scat 168s Target id: _cell.reciprocal_length_b 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: _cell.reciprocal_angle_beta 168s Found explicit loop category alias: c for cell 168s Target id: _cell.reciprocal_length_a 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: _exptl_crystal.f_000 168s Target id: _cell.reciprocal_angle_gamma 168s Found explicit loop category alias: c for cell 168s Target id: _refln.sin_theta_over_lambda 168s Found explicit loop category alias: r for refln 168s Target id: _diffrn_orient_refln.hkl 168s Found explicit loop category alias: a for diffrn_orient_refln 168s Target id: _cell.reciprocal_vector_c 168s Found explicit loop category alias: c for cell 168s Target id: _space_group.crystal_system 168s Target id: _atom_sites_fract_transform.matrix 168s Found explicit loop category alias: a for atom_sites_fract_transform 168s Target id: geom_contact 168s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 168s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 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 169s 169s Target id: _exptl_crystal.colour 169s Target id: _cell.reciprocal_vector_a 169s Found explicit loop category alias: c for cell 169s Target id: _atom_sites_cartn_transform.mat_31 169s Target id: _refln.f_squared_meas_su 169s Target id: _cell.vector_a 169s Target id: _reflns_shell.d_res_limits 169s Found explicit loop category alias: s for reflns_shell 169s Target id: _refine_diff.density_rms 169s Target id: _atom_sites_cartn_transform.matrix 169s Target id: _atom_site_aniso.matrix_b 169s Found explicit loop category alias: a for atom_site_aniso 169s Target id: _geom_angle.value 169s Found explicit loop category alias: a for geom_angle 169s Found category used as item tag: subscribing 169s Set sub_subject to atom_site 169s Target id: _refln.f_meas 169s Target id: _refln.hkl 169s Found explicit loop category alias: r for refln 169s Target id: _refln.f_complex 169s Found explicit loop category alias: r for refln 169s Found category used as item tag: subscribing 169s Set sub_subject to atom_type_scat 169s Target id: _refine_ls.f_calc_precision 169s Target id: _diffrn_refln.hkl 169s Found explicit loop category alias: a for diffrn_refln 169s Target id: _space_group.multiplicity 169s Target id: _atom_type.key 169s Target id: _atom_sites_cartn_transform.mat_33 169s Target id: _model_site.fract_xyz 169s Found explicit loop category alias: m for model_site 169s Found category used as item tag: subscribing 169s Set sub_subject to atom_site 169s Target id: _refln.f_squared_calc 169s Target id: _atom_site_aniso.matrix_u 169s Found explicit loop category alias: a for atom_site_aniso 169s Target id: _atom_site.cartn_xyz 169s Found explicit loop category alias: a for atom_site 169s Target id: _atom_site_aniso.type_symbol 169s Target id: _refln.f_calc 169s Target id: _refine_ls.r_factor_all 169s Target id: _atom_sites_cartn_transform.mat_21 169s Target id: _model_site.radius_contact 169s Found explicit loop category alias: m for model_site 169s Found category used as item tag: subscribing 169s Set sub_subject to atom_type 169s Target id: _cell.atomic_mass 169s Target id: _geom_bond.distance 169s Found explicit loop category alias: b for geom_bond 169s Found category used as item tag: subscribing 169s Set sub_subject to atom_site 169s Target id: _atom_sites_cartn_transform.mat_13 169s Target id: _atom_sites_cartn_transform.vector 169s Target id: _geom_hbond.angle_dha 169s Found explicit loop category alias: a for geom_hbond 169s Found category used as item tag: subscribing 169s Set sub_subject to atom_site 169s Target id: _model_site.type_symbol 169s Target id: _atom_site.fract_xyz 169s Found explicit loop category alias: a for atom_site 169s Target id: _cell.reciprocal_metric_tensor 169s Found explicit loop category alias: c for cell 169s Target id: _refln.phase_calc 169s Target id: _cell.orthogonal_matrix 169s Found explicit loop category alias: c for cell 169s Target id: _diffrn_reflns_transf_matrix.tij 169s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 169s Target id: _refine_diff.density_min 169s Target id: _model_site.radius_bond 169s Found explicit loop category alias: m for model_site 169s Found category used as item tag: subscribing 169s Set sub_subject to atom_type 169s Target id: _atom_type_scat.hi_ang_fox_coeffs 169s Found explicit loop category alias: t for atom_type_scat 169s Target id: _space_group_symop.id 169s Target id: _atom_site.type_symbol 169s Target id: _refln.a_meas 169s Target id: _space_group_symop.t 169s Target id: _atom_sites_cartn_transform.mat_12 169s Target id: _diffrn_standard_refln.hkl 169s Found explicit loop category alias: d for diffrn_standard_refln 169s Target id: _atom_site.site_symmetry_multiplicity 169s Found explicit loop category alias: a for atom_site 169s Target id: _reflns.limit_max 169s Found explicit loop category alias: t for reflns 169s Target id: _diffrn_reflns.limit_max 169s Found explicit loop category alias: t for diffrn_reflns 169s Target id: _atom_site.tensor_beta 169s Found explicit loop category alias: a for atom_site 169s Target id: _refine_diff.density_max 169s Target id: _refln.d_spacing 169s Target id: atom_type 169s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 169s typelist = list() 169s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 169s print('names in cat = %s' % repr(__pyallitems)) 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('names in cat -> %s' % repr(__pycitems)) 169s if len(__pycitems)==0: 169s __pydummy = ciffile['_atom_site.label'] 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('After category creation, names in cat ->' + repr(__pycitems)) 169s 169s __loop_range1 = range(len(ciffile[__pycitems[0]])) 169s for __pi1 in __loop_range1: 169s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 169s if type not in typelist: 169s typelist = drel_runtime.aug_append(typelist,type) 169s 169s 169s 169s for type in copy(typelist): 169s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 169s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 169s 169s 169s 169s Target id: geom_bond 169s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 169s dmin = ciffile['_geom.bond_distance_min'] 169s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 169s print('names in cat = %s' % repr(__pyallitems)) 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('names in cat -> %s' % repr(__pycitems)) 169s if len(__pycitems)==0: 169s __pydummy = ciffile['_model_site.label'] 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('After category creation, names in cat ->' + repr(__pycitems)) 169s 169s __loop_range1 = range(len(ciffile[__pycitems[0]])) 169s for i in __loop_range1: 169s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 169s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 169s print('names in cat = %s' % repr(__pyallitems)) 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('names in cat -> %s' % repr(__pycitems)) 169s if len(__pycitems)==0: 169s __pydummy = ciffile['_model_site.label'] 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('After category creation, names in cat ->' + repr(__pycitems)) 169s 169s __loop_range2 = range(len(ciffile[__pycitems[0]])) 169s for j in __loop_range2: 169s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 169s continue 169s 169s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 169s 169s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 169s continue 169s 169s 169s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 169s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 169s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 169s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 169s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 169s 169s 169s 169s 169s 169s 169s Target id: _geom_hbond.distance_da 169s Found explicit loop category alias: g for geom_hbond 169s Found category used as item tag: subscribing 169s Set sub_subject to atom_site 169s Found category used as item tag: subscribing 169s Set sub_subject to atom_site 169s Target id: _exptl_crystal_face.hkl 169s Found explicit loop category alias: f for exptl_crystal_face 169s Target id: _space_group_symop.r 169s Target id: _cell.metric_tensor 169s Found explicit loop category alias: c for cell 169s Target id: _space_group_symop.seitz_matrix 169s Target id: _atom_sites_cartn_transform.mat_22 169s Target id: geom_angle 169s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 169s dmin = ciffile['_geom.bond_distance_min'] 169s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 169s print('names in cat = %s' % repr(__pyallitems)) 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('names in cat -> %s' % repr(__pycitems)) 169s if len(__pycitems)==0: 169s __pydummy = ciffile['_model_site.label'] 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('After category creation, names in cat ->' + repr(__pycitems)) 169s 169s __loop_range1 = range(len(ciffile[__pycitems[0]])) 169s for i in __loop_range1: 169s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 169s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 169s print('names in cat = %s' % repr(__pyallitems)) 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('names in cat -> %s' % repr(__pycitems)) 169s if len(__pycitems)==0: 169s __pydummy = ciffile['_model_site.label'] 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('After category creation, names in cat ->' + repr(__pycitems)) 169s 169s __loop_range2 = range(len(ciffile[__pycitems[0]])) 169s for j in __loop_range2: 169s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 169s continue 169s 169s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 169s 169s d1 = numpy.linalg.norm( v1) 169s 169s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 169s continue 169s 169s 169s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 169s 169s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 169s print('names in cat = %s' % repr(__pyallitems)) 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('names in cat -> %s' % repr(__pycitems)) 169s if len(__pycitems)==0: 169s __pydummy = ciffile['_model_site.label'] 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('After category creation, names in cat ->' + repr(__pycitems)) 169s 169s __loop_range3 = range(len(ciffile[__pycitems[0]])) 169s __loop_range3 = [a for a in __loop_range3 if a > j] 169s for k in __loop_range3: 169s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 169s continue 169s 169s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 169s 169s d2 = numpy.linalg.norm( v2) 169s 169s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 169s continue 169s 169s 169s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 169s 169s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 169s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 169s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 169s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 169s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 169s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 169s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 169s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 169s 169s 169s 169s 169s 169s 169s 169s 169s Target id: _refln.form_factor_table 169s Found explicit loop category alias: r for refln 169s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 169s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 169s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 169s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 169s Keyed packet: ['Evaluation', "\n Function 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 }"] 169s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 169s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 169s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 169s def SeitzFromJones (j,ciffile): 169s joneschrs = "123456xyz/,+- " 169s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 169s 169s axis = 0 169s 169s sign = 1 169s 169s inum = 0 169s 169s for i in range(0,numpy.subtract(len( j),1)+1,1): 169s c = j[i] 169s if c not in joneschrs: 169s print( 'illegal char in symmetry xyz') 169s 169s 169s if c==' ': 169s continue 169s 169s 169s if c==',': 169s axis = drel_runtime.aug_add(axis,1) 169s inum = 0 169s 169s sign = 1 169s 169s 169s elif c=='+': 169s sign = drel_runtime.drel_dot(+1,1) 169s 169s elif c=='-': 169s sign = drel_runtime.drel_dot(-1,1) 169s 169s elif c=='x': 169s s[axis,0] = sign 169s 169s elif c=='y': 169s s[axis,1] = sign 169s 169s elif c=='z': 169s s[axis,2] = sign 169s 169s else: 169s if inum==0: 169s m = int( c) 169s 169s if inum==1 and c!='/': 169s print( 'illegal num in symmetry xyz') 169s 169s 169s if inum==2: 169s n = int( c) 169s if n==5: 169s print( 'illegal translation in symmetry xyz') 169s 169s 169s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 169s 169s sign = 1 169s 169s 169s 169s inum = drel_runtime.aug_add(inum,1) 169s 169s 169s 169s 169s 169s SeitzFromJones = s 169s 169s 169s return SeitzFromJones 169s 169s Set sub_subject to space_group_symop 169s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 169s def SymEquiv (c,x,ciffile): 169s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 169s 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)) 169s 169s 169s return SymEquiv 169s 169s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 169s def Symop (n,t,ciffile): 169s d = drel_runtime.drel_add(t,5) 169s 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])) 169s 169s 169s return Symop 169s 169s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 169s def SymKey (s,ciffile): 169s if s=='.': 169s n = 1 169s 169s else: 169s n = int( s[0]) 169s 169s SymKey = n 169s 169s 169s return SymKey 169s 169s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 169s def AtomType (s,ciffile): 169s m = len( s) 169s n = 1 169s 169s if m>1 and s[1] not in '0123456789': 169s n = 2 169s 169s 169s if m>2 and s[2] in '+-': 169s n = 3 169s 169s 169s if m>3 and s[3] in '+-': 169s n = 4 169s 169s 169s AtomType = s[0:n] 169s 169s 169s return AtomType 169s 169s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 169s def SymLat (s,ciffile): 169s if s[0]==' ': 169s v = StarList([5,5,5]) 169s 169s else: 169s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 169s 169s SymLat = numpy.subtract(v,5) 169s 169s 169s return SymLat 169s 169s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 169s def Closest (v,w,ciffile): 169s d = numpy.subtract(v,w) 169s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 169s 169s Closest = list( [drel_runtime.drel_add(v,t),t]) 169s 169s 169s return Closest 169s 169s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 169s All recursive calls will set allow_defaults to False 169s Recursion watch: call stack: ['_atom_type.number_in_cell'] 169s Aliases for _atom_type.number_in_cell: [('_atom_type.number_in_cell', ['_atom_type.number_in_cell', '_atom_type_number_in_cell'])] 169s Executing function for _atom_type.number_in_cell: 169s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 169s Function passed variables 'o' 169s names in cat = {'_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.fract_y', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site_aniso.B_22', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.occupancy_su'} 169s names in cat -> ['_atom_site.fract_y', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site_aniso.U_33', '_atom_site.fract_x', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.fract_z'] 169s _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)'] 169s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.type_symbol'] 169s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 169s Executing function for _atom_site.type_symbol: 169s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 169s Function passed variables 'o1' 169s Function passed variables 'o2' 169s Function passed variables 'o3' 169s Function passed variables 'c1' 169s Function passed variables 'c2' 169s Function passed variables 'c3' 169s Function passed variables 'c4' 169s Function passed variables 'c5' 169s Function passed variables 'c6' 169s Function passed variables 'c7' 169s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.adp_type', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.fract_z'] 169s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s 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']} 169s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 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 Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity'] 169s 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'])] 169s Executing function for _atom_site.site_symmetry_multiplicity: 169s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 169s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 169s Executing function for _atom_site.fract_xyz: 169s _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)'] 169s _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)'] 169s _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)'] 169s Function passed variables 0.5505 0.6374 0.1605 169s Function passed variables 0.4009 0.5162 0.229 169s Function passed variables 0.2501 0.5707 0.6014 169s Function passed variables 0.417 0.693 0.4954 169s Function passed variables 0.3145 0.6704 0.6425 169s Function passed variables 0.2789 0.7488 0.8378 169s Function passed variables 0.3417 0.8529 0.8859 169s Function passed variables 0.4445 0.8778 0.7425 169s Function passed variables 0.4797 0.7975 0.5487 169s Function passed variables 0.4549 0.6092 0.2873 169s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.adp_type', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.fract_z'] 169s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 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 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']} 169s 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]] 169s Function passed variables [0.5505, 0.6374, 0.1605] 169s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 169s names in cat -> ['_space_group_symop.operation_xyz'] 169s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 169s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 169s Aliases for _space_group_symop.r: [] 169s Executing function for _space_group_symop.r: 169s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 169s Aliases for _space_group_symop.seitz_matrix: [] 169s Executing function for _space_group_symop.seitz_matrix: 169s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 169s Function passed variables '+x,+y,+z' 169s Multiply 1 and 1 169s Multiply 1 and 1 169s Multiply 1 and 1 169s Function passed variables '1/2-x,1/2+y,-z' 169s Multiply 1 and 1 169s Multiply -1 and 1 169s Multiply 1 and 1 169s Multiply 1 and 1 169s Multiply -1 and 1 169s Function passed variables '-x,-y,-z' 169s Multiply -1 and 1 169s Multiply -1 and 1 169s Multiply -1 and 1 169s Function passed variables '1/2+x,1/2-y,+z' 169s Multiply 1 and 1 169s Multiply 1 and 1 169s Multiply 1 and 1 169s Multiply -1 and 1 169s Multiply 1 and 1 169s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 169s _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'] 169s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 169s 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']} 169s 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]]] 169s 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]] 169s 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]] 169s 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]] 169s 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]] 169s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 169s _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'] 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 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']} 169s 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]]] 169s 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] 169s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 169s Aliases for _space_group_symop.t: [] 169s Executing function for _space_group_symop.t: 169s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 169s Function passed variables array([[1., 0., 0., 0.], 169s [0., 1., 0., 0.], 169s [0., 0., 1., 0.], 169s [0., 0., 0., 1.]]) 169s Function passed variables array([[-1. , 0. , 0. , 0.5], 169s [ 0. , 1. , 0. , 0.5], 169s [ 0. , 0. , -1. , 0. ], 169s [ 0. , 0. , 0. , 1. ]]) 169s Function passed variables array([[-1., 0., 0., 0.], 169s [ 0., -1., 0., 0.], 169s [ 0., 0., -1., 0.], 169s [ 0., 0., 0., 1.]]) 169s Function passed variables array([[ 1. , 0. , 0. , 0.5], 169s [ 0. , -1. , 0. , 0.5], 169s [ 0. , 0. , 1. , 0. ], 169s [ 0. , 0. , 0. , 1. ]]) 169s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 169s _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'] 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 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']} 169s 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]] 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 array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) and [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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) and [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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) and [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 Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 169s Aliases for _space_group.multiplicity: [] 169s Executing function for _space_group.multiplicity: 169s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 169s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 169s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 169s Set _space_group.multiplicity to derived value 4 169s Function passed variables [0.4009, 0.5162, 0.229] 169s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 169s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 169s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 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 array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) and [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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) and [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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) and [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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) and [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 _space_group.multiplicity: is_value True provide_value True value 4 169s Function passed variables [0.2501, 0.5707, 0.6014] 169s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 169s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 169s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 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 array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) and [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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) and [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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) and [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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) and [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 _space_group.multiplicity: is_value True provide_value True value 4 169s Function passed variables [0.417, 0.693, 0.4954] 169s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 169s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 169s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 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 array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) and [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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) and [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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) and [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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) and [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 _space_group.multiplicity: is_value True provide_value True value 4 169s Function passed variables [0.3145, 0.6704, 0.6425] 169s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 169s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 169s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 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 array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) and [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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) and [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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) and [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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) and [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 _space_group.multiplicity: is_value True provide_value True value 4 169s Function passed variables [0.2789, 0.7488, 0.8378] 169s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 169s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 169s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 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 array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) and [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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) and [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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) and [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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) and [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 _space_group.multiplicity: is_value True provide_value True value 4 169s Function passed variables [0.3417, 0.8529, 0.8859] 169s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 169s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 169s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 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 array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) and [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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) and [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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) and [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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) and [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 _space_group.multiplicity: is_value True provide_value True value 4 169s Function passed variables [0.4445, 0.8778, 0.7425] 169s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 169s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 169s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 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 array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) and [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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) and [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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) and [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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) and [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 _space_group.multiplicity: is_value True provide_value True value 4 169s Function passed variables [0.4797, 0.7975, 0.5487] 169s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 169s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 169s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 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 array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) and [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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) and [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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) and [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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) and [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 _space_group.multiplicity: is_value True provide_value True value 4 169s Function passed variables [0.4549, 0.6092, 0.2873] 169s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 169s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 169s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 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 array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) and [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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) and [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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) and [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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) and [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 _space_group.multiplicity: is_value True provide_value True value 4 169s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.adp_type', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.type_symbol', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.fract_z'] 169s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 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 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']} 169s 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] 169s Multiply 1.0 and 4.0 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.occupancy: is_value False 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 _atom_site.site_symmetry_multiplicity: is_value True 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 Multiply 1.0 and 4.0 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.occupancy: is_value False 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 _atom_site.site_symmetry_multiplicity: is_value True 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 Multiply 1.0 and 4.0 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_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_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_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s Function passed variables 'c' 169s names in cat = {'_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.fract_y', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site_aniso.B_22', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.occupancy_su'} 169s names in cat -> ['_atom_site.fract_y', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site_aniso.U_33', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity'] 169s _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)'] 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_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_site.occupancy: is_value False 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 _atom_site.site_symmetry_multiplicity: is_value True 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 Multiply 1.0 and 4.0 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.occupancy: is_value False 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 _atom_site.site_symmetry_multiplicity: is_value True 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 Multiply 1.0 and 4.0 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.occupancy: is_value False 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 _atom_site.site_symmetry_multiplicity: is_value True 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 Multiply 1.0 and 4.0 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.occupancy: is_value False 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 _atom_site.site_symmetry_multiplicity: is_value True 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 Multiply 1.0 and 4.0 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.occupancy: is_value False 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 _atom_site.site_symmetry_multiplicity: is_value True 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 Multiply 1.0 and 4.0 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.occupancy: is_value False 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 _atom_site.site_symmetry_multiplicity: is_value True 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 Multiply 1.0 and 4.0 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.occupancy: is_value False 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 _atom_site.site_symmetry_multiplicity: is_value True 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 Multiply 1.0 and 4.0 169s Function passed variables 'h' 169s names in cat = {'_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.fract_y', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site_aniso.B_22', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.occupancy_su'} 169s names in cat -> ['_atom_site.fract_y', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site_aniso.U_33', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity'] 169s _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)'] 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_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_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_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_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 Adding _atom_type.number_in_cell, found pre-existing names: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'] 169s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 169s _atom_type.number_in_cell: is_value True provide_value False value [12.0, 28.0, 0.0] 169s Turning [12.0, 28.0, 0.0] into string 170s 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']}x 170s Set _atom_type.number_in_cell to derived value [12.0, 28.0, 0.0] 170s Result: [12.0, 28.0, 0.0] Target: ['12', '28', '24'] 170s CIF_CORE3.0.06 is a DDLm dictionary 170s Import mode All applied to following frames 170s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 170s COM_VAL1.4.05 is a DDLm dictionary 170s Import mode All applied to following frames 170s [] 170s Loopable cats:[] 170s Expansion list:{} 170s Expansion cat/obj values: {} 170s Keys for categories{} 170s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 170s TEMPL_ATTR1.4.08 is a DDLm dictionary 170s Import mode All applied to following frames 170s [] 170s Loopable cats:[] 170s Expansion list:{} 170s Expansion cat/obj values: {} 170s Keys for categories{} 170s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 170s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 170s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 171s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 171s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 171s Doing full dictionary initialisation 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: _cell.vector_b 171s Target id: _cell_measurement_refln.hkl 171s Found explicit loop category alias: c for cell_measurement_refln 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.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 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.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 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", '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 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 File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 171s r = errorfunc(token) 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: _space_group_symop.rt 171s Target id: _atom_sites_fract_transform.vector 171s Found explicit loop category alias: t for atom_sites_fract_transform 171s Target id: _refln.intensity_calc 171s Target id: _atom_type_scat.dispersion_imag 171s Found explicit loop category alias: q for atom_type_scat 171s Target id: _refln.a_calc 171s Target id: _atom_type.number_in_cell 171s Found explicit loop category alias: t for atom_type 171s Target id: _atom_type_scat.cromer_mann_coeffs 171s Found explicit loop category alias: t for atom_type_scat 171s Target id: _cell.reciprocal_length_b 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: _cell.reciprocal_angle_beta 171s Found explicit loop category alias: c for cell 171s Target id: _cell.reciprocal_length_a 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: _exptl_crystal.f_000 171s Target id: _cell.reciprocal_angle_gamma 171s Found explicit loop category alias: c for cell 171s Target id: _refln.sin_theta_over_lambda 171s Found explicit loop category alias: r for refln 171s Target id: _diffrn_orient_refln.hkl 171s Found explicit loop category alias: a for diffrn_orient_refln 171s Target id: _cell.reciprocal_vector_c 171s Found explicit loop category alias: c for cell 171s Target id: _space_group.crystal_system 171s Target id: _atom_sites_fract_transform.matrix 171s Found explicit loop category alias: a for atom_sites_fract_transform 171s Target id: geom_contact 171s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 171s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 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: _exptl_crystal.colour 171s Target id: _cell.reciprocal_vector_a 171s Found explicit loop category alias: c for cell 171s Target id: _atom_sites_cartn_transform.mat_31 171s Target id: _refln.f_squared_meas_su 171s Target id: _cell.vector_a 171s Target id: _reflns_shell.d_res_limits 171s Found explicit loop category alias: s for reflns_shell 171s Target id: _refine_diff.density_rms 171s Target id: _atom_sites_cartn_transform.matrix 171s Target id: _atom_site_aniso.matrix_b 171s Found explicit loop category alias: a for atom_site_aniso 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: _refln.f_meas 171s Target id: _refln.hkl 171s Found explicit loop category alias: r for refln 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: _refine_ls.f_calc_precision 171s Target id: _diffrn_refln.hkl 171s Found explicit loop category alias: a for diffrn_refln 171s Target id: _space_group.multiplicity 171s Target id: _atom_type.key 171s Target id: _atom_sites_cartn_transform.mat_33 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: _refln.f_squared_calc 171s Target id: _atom_site_aniso.matrix_u 171s Found explicit loop category alias: a for atom_site_aniso 171s Target id: _atom_site.cartn_xyz 171s Found explicit loop category alias: a for atom_site 171s Target id: _atom_site_aniso.type_symbol 171s Target id: _refln.f_calc 171s Target id: _refine_ls.r_factor_all 171s Target id: _atom_sites_cartn_transform.mat_21 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: _cell.atomic_mass 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: _atom_sites_cartn_transform.mat_13 171s Target id: _atom_sites_cartn_transform.vector 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: _model_site.type_symbol 171s Target id: _atom_site.fract_xyz 171s Found explicit loop category alias: a for atom_site 171s Target id: _cell.reciprocal_metric_tensor 171s Found explicit loop category alias: c for cell 171s Target id: _refln.phase_calc 171s Target id: _cell.orthogonal_matrix 171s Found explicit loop category alias: c for cell 171s Target id: _diffrn_reflns_transf_matrix.tij 171s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 171s Target id: _refine_diff.density_min 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: _atom_type_scat.hi_ang_fox_coeffs 171s Found explicit loop category alias: t for atom_type_scat 171s Target id: _space_group_symop.id 171s Target id: _atom_site.type_symbol 171s Target id: _refln.a_meas 171s Target id: _space_group_symop.t 171s Target id: _atom_sites_cartn_transform.mat_12 171s Target id: _diffrn_standard_refln.hkl 171s Found explicit loop category alias: d for diffrn_standard_refln 171s Target id: _atom_site.site_symmetry_multiplicity 171s Found explicit loop category alias: a for atom_site 171s Target id: _reflns.limit_max 171s Found explicit loop category alias: t for reflns 171s Target id: _diffrn_reflns.limit_max 171s Found explicit loop category alias: t for diffrn_reflns 171s Target id: _atom_site.tensor_beta 171s Found explicit loop category alias: a for atom_site 171s Target id: _refine_diff.density_max 171s Target id: _refln.d_spacing 171s Target id: atom_type 171s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 171s typelist = list() 171s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 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 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: 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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: _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: _exptl_crystal_face.hkl 171s Found explicit loop category alias: f for exptl_crystal_face 171s Target id: _space_group_symop.r 171s Target id: _cell.metric_tensor 171s Found explicit loop category alias: c for cell 171s Target id: _space_group_symop.seitz_matrix 171s Target id: _atom_sites_cartn_transform.mat_22 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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: _refln.form_factor_table 171s Found explicit loop category alias: r for refln 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 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 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 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 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 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 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 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 '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 '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 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 '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 _refln.F_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 171s All recursive calls will set allow_defaults to False 171s Recursion watch: call stack: ['_refln.F_calc'] 171s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 171s Executing function for _refln.f_calc: 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 171s Aliases for _refln.f_complex: [] 171s Executing function for _refln.f_complex: 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 171s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 171s Executing function for _refln.hkl: 171s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 171s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 171s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 171s Function passed variables 0 0 3 171s Function passed variables 0 1 1 171s Function passed variables 1 1 1 171s Adding _refln.hkl, found pre-existing names: ['_refln.index_h', '_refln.f_meas', '_refln.index_k', '_refln.index_l'] 171s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 171s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 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', '_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']} 171s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 171s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 171s Executing function for _refln.form_factor_table: 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 171s 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'])] 171s Executing function for _refln.sin_theta_over_lambda: 171s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 171s Function passed variables array([0, 0, 3]) 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 171s Aliases for _cell.reciprocal_metric_tensor: [] 171s Executing function for _cell.reciprocal_metric_tensor: 171s 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'] 171s Aliases for _cell.reciprocal_vector_a: [] 171s Executing function for _cell.reciprocal_vector_a: 171s 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'] 171s Aliases for _cell.vector_b: [] 171s Executing function for _cell.vector_b: 171s 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'] 171s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 171s Executing function for _cell.orthogonal_matrix: 171s _cell.length_a: is_value False provide_value True value '11.520(12)' 171s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 171s Multiply 11.52 and 0.9998942911478927 171s 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'] 171s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 171s Executing function for _cell.reciprocal_angle_gamma: 171s _cell.angle_alpha: is_value False provide_value True value '90.00000' 171s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 171s Multiply 6.123233995736766e-17 and -0.014539825647274367 171s _cell.angle_gamma: is_value False provide_value True value '90.00000' 171s _cell.angle_alpha: is_value False provide_value True value '90.00000' 171s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 171s Multiply 1.0 and 0.9998942911478927 171s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 171s Multiply 11.518782234023725 and 1.0 171s _cell.length_a: is_value False provide_value True value '11.520(12)' 171s Multiply -1 and 11.52 171s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 171s Multiply -11.52 and 0.9998942911478927 171s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 171s Multiply -11.518782234023725 and -1.6081226496766364e-16 171s _cell.length_b: is_value False provide_value True value '11.210(11)' 171s _cell.angle_alpha: is_value False provide_value True value '90.00000' 171s Multiply 11.21 and 1.0 171s _cell.length_a: is_value False provide_value True value '11.520(12)' 171s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 171s Multiply 11.52 and -0.014539825647274367 171s _cell.length_b: is_value False provide_value True value '11.210(11)' 171s _cell.angle_alpha: is_value False provide_value True value '90.00000' 171s Multiply 11.21 and 6.123233995736766e-17 171s _cell.length_c: is_value False provide_value True value '4.920(5)' 171s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 171s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 171s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 171s 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'] 171s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 171s Executing function for _cell.vector_c: 171s _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]] 171s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 171s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 171s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 171s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 171s _cell.volume: is_value False provide_value True value '635.3' 171s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 171s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 171s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 171s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 171s 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'] 171s Aliases for _cell.reciprocal_vector_b: [] 171s Executing function for _cell.reciprocal_vector_b: 171s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 171s 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'] 171s Aliases for _cell.vector_a: [] 171s Executing function for _cell.vector_a: 171s _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]] 171s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 171s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 171s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 171s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 171s _cell.volume: is_value False provide_value True value '635.3' 171s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 171s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 171s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 171s 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'] 171s Aliases for _cell.reciprocal_vector_c: [] 171s Executing function for _cell.reciprocal_vector_c: 171s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 171s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 171s _cell.volume: is_value False provide_value True value '635.3' 171s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 171s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 171s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 171s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 171s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 171s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 171s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 171s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 171s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 171s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 171s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 171s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 171s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 171s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 171s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 171s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 171s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 171s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 171s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 171s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 171s 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]] 171s 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]] 171s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 171s Function passed variables array([0, 1, 1]) 171s _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]] 171s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 171s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 171s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 171s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 171s Function passed variables array([1, 1, 1]) 171s _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]] 171s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 171s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 171s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 171s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 171s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_h', '_refln.f_meas', '_refln.hkl', '_refln.index_k', '_refln.index_l'] 171s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 171s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 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', '_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']} 171s Set _refln.sin_theta_over_lambda to derived value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 171s Function passed variables 0.30490917676688184 171s names in cat = {'_atom_type_scat.source', '_atom_type.electron_count', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real_mo', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.description', '_atom_type.radius_contact', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_source', '_atom_type.analytical_mass_percent', '_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.key', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_c'} 171s names in cat -> ['_atom_type_scat.source', '_atom_type_scat.dispersion_imag', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 171s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 171s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 171s Derivation of _diffrn_radiation.probe failed, None returned 171s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 171s Derivation of _refln.form_factor_table failed, None returned 171s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 171s Derivation of _refln.f_complex failed, None returned 171s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 171s All recursive calls will set allow_defaults to True 171s Recursion watch: call stack: ['_refln.F_calc'] 171s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 171s Executing function for _refln.f_calc: 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 171s Aliases for _refln.f_complex: [] 171s Executing function for _refln.f_complex: 171s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 171s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 171s Executing function for _refln.form_factor_table: 171s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 171s Function passed variables 0.30490917676688184 171s names in cat = {'_atom_type_scat.source', '_atom_type.electron_count', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real_mo', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.description', '_atom_type.radius_contact', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_source', '_atom_type.analytical_mass_percent', '_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.key', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_c'} 171s names in cat -> ['_atom_type_scat.source', '_atom_type_scat.dispersion_imag', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 171s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 171s Set _diffrn_radiation.probe to derived value 'x-ray' 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 171s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 171s Executing function for _atom_type_scat.cromer_mann_coeffs: 171s 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'] 171s Aliases for _atom_type_scat.cromer_mann_c: [] 171s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 171s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'] 171s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 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', '_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']} 171s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 171s 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'] 171s Aliases for _atom_type_scat.cromer_mann_a1: [] 171s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 171s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source'] 171s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 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', '_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']} 171s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 171s 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'] 171s Aliases for _atom_type_scat.cromer_mann_b1: [] 171s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 171s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source'] 171s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 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', '_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']} 171s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 171s 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'] 171s Aliases for _atom_type_scat.cromer_mann_a2: [] 171s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 171s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source'] 171s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 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', '_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']} 171s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 171s 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'] 171s Aliases for _atom_type_scat.cromer_mann_b2: [] 171s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 171s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2'] 171s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 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', '_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']} 171s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 171s 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'] 171s Aliases for _atom_type_scat.cromer_mann_a3: [] 171s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 171s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2'] 171s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 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', '_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']} 171s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 171s 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'] 171s Aliases for _atom_type_scat.cromer_mann_b3: [] 171s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 171s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2'] 171s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 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', '_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']} 171s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 171s 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'] 171s Aliases for _atom_type_scat.cromer_mann_a4: [] 171s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 171s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a2'] 171s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 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', '_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']} 171s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 171s 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'] 171s Aliases for _atom_type_scat.cromer_mann_b4: [] 171s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 171s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a2'] 171s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 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', '_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']} 171s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 171s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 171s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 171s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 171s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4'] 171s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 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', '_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']} 171s 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]] 171s Multiply -1 and 13.2771 171s Multiply -13.2771 and 0.30490917676688184 171s Multiply -4.048309630851567 and 0.30490917676688184 171s Multiply 3.0485 and 0.29101898981592705 171s Multiply -1 and 5.7011 171s Multiply -5.7011 and 0.30490917676688184 171s Multiply -1.7383177076656702 and 0.30490917676688184 171s Multiply 2.2868 and 0.588587887901539 171s Multiply -1 and 0.3239 171s Multiply -0.3239 and 0.30490917676688184 171s Multiply -0.09876008235479304 and 0.30490917676688184 171s Multiply 1.5463 and 0.9703360197013864 171s Multiply -1 and 32.9089 171s Multiply -32.9089 and 0.30490917676688184 171s Multiply -10.034225607303638 and 0.30490917676688184 171s Multiply 0.867 and 0.04690985632547541 171s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s Multiply -1 and 20.8439 171s Multiply -20.8439 and 0.30490917676688184 171s Multiply -6.355496389611209 and 0.30490917676688184 171s Multiply 2.31 and 0.1440133648720739 171s Multiply -1 and 10.2075 171s Multiply -10.2075 and 0.30490917676688184 171s Multiply -3.112360421847946 and 0.30490917676688184 171s Multiply 1.02 and 0.3871328922666993 171s Multiply -1 and 0.5687 171s Multiply -0.5687 and 0.30490917676688184 171s Multiply -0.1734018488273257 and 0.30490917676688184 171s Multiply 1.5886 and 0.9485015883890924 171s Multiply -1 and 51.6512 171s Multiply -51.6512 and 0.30490917676688184 171s Multiply -15.748924871021568 and 0.30490917676688184 171s Multiply 0.865 and 0.00821337203135163 171s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s Multiply -1 and 10.5109 171s Multiply -10.5109 and 0.30490917676688184 171s Multiply -3.2048698660790182 and 0.30490917676688184 171s Multiply 0.493002 and 0.3763656132000125 171s Multiply -1 and 26.1257 171s Multiply -26.1257 and 0.30490917676688184 171s Multiply -7.965965679458525 and 0.30490917676688184 171s Multiply 0.322912 and 0.0881340756126474 171s Multiply -1 and 3.14236 171s Multiply -3.14236 and 0.30490917676688184 171s Multiply -0.9581344007051789 and 0.30490917676688184 171s Multiply 0.140191 and 0.7466610304373589 171s Multiply -1 and 57.7997 171s Multiply -57.7997 and 0.30490917676688184 171s Multiply -17.62365894437274 and 0.30490917676688184 171s Multiply 0.04081 and 0.004637335421289795 171s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s Function passed variables 0.11099266814183358 171s names in cat = {'_atom_type_scat.source', '_atom_type.electron_count', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real_mo', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.description', '_atom_type.radius_contact', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_source', '_atom_type.analytical_mass_percent', '_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.key', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_c'} 171s names in cat -> ['_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_c'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s Multiply -1 and 13.2771 171s Multiply -13.2771 and 0.11099266814183358 171s Multiply -1.4736607541859386 and 0.11099266814183358 171s Multiply 3.0485 and 0.8491108472655889 171s Multiply -1 and 5.7011 171s Multiply -5.7011 and 0.11099266814183358 171s Multiply -0.6327803003434074 and 0.11099266814183358 171s Multiply 2.2868 and 0.9321756896230838 171s Multiply -1 and 0.3239 171s Multiply -0.3239 and 0.11099266814183358 171s Multiply -0.035950525211139894 and 0.11099266814183358 171s Multiply 1.5463 and 0.9960177057338953 171s Multiply -1 and 32.9089 171s Multiply -32.9089 and 0.11099266814183358 171s Multiply -3.6526466166127873 and 0.11099266814183358 171s Multiply 0.867 and 0.6666987436723893 171s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s Multiply -1 and 20.8439 171s Multiply -20.8439 and 0.11099266814183358 171s Multiply -2.313520075481565 and 0.11099266814183358 171s Multiply 2.31 and 0.7735354603668174 171s Multiply -1 and 10.2075 171s Multiply -10.2075 and 0.11099266814183358 171s Multiply -1.1329576600577662 and 0.11099266814183358 171s Multiply 1.02 and 0.8818352837078964 171s Multiply -1 and 0.5687 171s Multiply -0.5687 and 0.11099266814183358 171s Multiply -0.06312153037226076 and 0.11099266814183358 171s Multiply 1.5886 and 0.9930184579202513 171s Multiply -1 and 51.6512 171s Multiply -51.6512 and 0.11099266814183358 171s Multiply -5.732904500727475 and 0.11099266814183358 171s Multiply 0.865 and 0.5292415332474727 171s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s Multiply -1 and 10.5109 171s Multiply -10.5109 and 0.11099266814183358 171s Multiply -1.1666328355719984 and 0.11099266814183358 171s Multiply 0.493002 and 0.8785454022227172 171s Multiply -1 and 26.1257 171s Multiply -26.1257 and 0.11099266814183358 171s Multiply -2.8997611500731013 and 0.11099266814183358 171s Multiply 0.322912 and 0.7248052890535747 171s Multiply -1 and 3.14236 171s Multiply -3.14236 and 0.11099266814183358 171s Multiply -0.34877892066217214 and 0.11099266814183358 171s Multiply 0.140191 and 0.9620278265607721 171s Multiply -1 and 57.7997 171s Multiply -57.7997 and 0.11099266814183358 171s Multiply -6.4153429207975385 and 0.11099266814183358 171s Multiply 0.04081 and 0.49063440175116674 171s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s Function passed variables 0.11971570659257974 171s names in cat = {'_atom_type_scat.source', '_atom_type.electron_count', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real_mo', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.description', '_atom_type.radius_contact', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_source', '_atom_type.analytical_mass_percent', '_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.key', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_c'} 171s names in cat -> ['_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_c'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s Multiply -1 and 13.2771 171s Multiply -13.2771 and 0.11971570659257974 171s Multiply -1.5894774080003407 and 0.11971570659257974 171s Multiply 3.0485 and 0.8267231443789187 171s Multiply -1 and 5.7011 171s Multiply -5.7011 and 0.11971570659257974 171s Multiply -0.6825112148549564 and 0.11971570659257974 171s Multiply 2.2868 and 0.9215416430914565 171s Multiply -1 and 0.3239 171s Multiply -0.3239 and 0.11971570659257974 171s Multiply -0.03877591736533658 and 0.11971570659257974 171s Multiply 1.5463 and 0.9953686714839597 171s Multiply -1 and 32.9089 171s Multiply -32.9089 and 0.11971570659257974 171s Multiply -3.9397122166845477 and 0.11971570659257974 171s Multiply 0.867 and 0.6239747152965281 171s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s Multiply -1 and 20.8439 171s Multiply -20.8439 and 0.11971570659257974 171s Multiply -2.495342216645073 and 0.11971570659257974 171s Multiply 2.31 and 0.7417584286682923 171s Multiply -1 and 10.2075 171s Multiply -10.2075 and 0.11971570659257974 171s Multiply -1.2219980750437576 and 0.11971570659257974 171s Multiply 1.02 and 0.8639050923674326 171s Multiply -1 and 0.5687 171s Multiply -0.5687 and 0.11971570659257974 171s Multiply -0.0680823223392001 and 0.11971570659257974 171s Multiply 1.5886 and 0.9918826021322389 171s Multiply -1 and 51.6512 171s Multiply -51.6512 and 0.11971570659257974 171s Multiply -6.183459904354655 and 0.11971570659257974 171s Multiply 0.865 and 0.4769911834315142 171s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s Multiply -1 and 10.5109 171s Multiply -10.5109 and 0.11971570659257974 171s Multiply -1.2583198204239463 and 0.11971570659257974 171s Multiply 0.493002 and 0.8601567435315477 171s Multiply -1 and 26.1257 171s Multiply -26.1257 and 0.11971570659257974 171s Multiply -3.1276566357257605 and 0.11971570659257974 171s Multiply 0.322912 and 0.6876814038335244 171s Multiply -1 and 3.14236 171s Multiply -3.14236 and 0.11971570659257974 171s Multiply -0.37618984776825887 and 0.11971570659257974 171s Multiply 0.140191 and 0.9559632257698577 171s Multiply -1 and 57.7997 171s Multiply -57.7997 and 0.11971570659257974 171s Multiply -6.919531926339132 and 0.11971570659257974 171s Multiply 0.04081 and 0.43675772011205416 171s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s Adding _refln.form_factor_table, found pre-existing names: ['_refln.index_h', '_refln.sin_theta_over_lambda', '_refln.f_meas', '_refln.hkl', '_refln.index_k', '_refln.index_l'] 171s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 171s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 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', '_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']} 171s Set _refln.form_factor_table to derived value [{'o': np.float64(4.025055605205535), 'c': np.float64(2.457040613088555), 'h': np.float64(0.3219109568396504)}, {'o': np.float64(7.089183774059499), 'c': np.float64(4.937241951340578), 'h': np.float64(0.8251013988543182)}, {'o': np.float64(6.958571589938414), 'c': np.float64(4.798547239854071), 'h': np.float64(0.8009990954909061)}] 171s Function passed variables array([0, 0, 3]) {'o': np.float64(4.025055605205535), 'c': np.float64(2.457040613088555), 'h': np.float64(0.3219109568396504)} 171s names in cat = {'_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.fract_y', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site_aniso.B_22', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.occupancy_su'} 171s names in cat -> ['_atom_site.fract_y', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site_aniso.U_33', '_atom_site.fract_x', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.fract_z'] 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 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_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: ['_refln.F_calc', '_refln.f_complex', '_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.adp_type', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.fract_z'] 171s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 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', '_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']} 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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 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: ['_refln.F_calc', '_refln.f_complex', '_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: ['_refln.F_calc', '_refln.f_complex', '_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', '_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']} 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.operation_xyz', '_space_group_symop.seitz_matrix'] 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.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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', '_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']} 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: ['_refln.F_calc', '_refln.f_complex', '_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.operation_xyz', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 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.t: is_value False provide_value True value [[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', '_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']} 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: ['_refln.F_calc', '_refln.f_complex', '_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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 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 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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.adp_type', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.fract_z'] 171s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 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', '_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']} 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_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.adp_type', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.fract_z'] 171s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 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', '_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']} 171s Set _atom_site.type_symbol to derived 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s 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]] 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 171s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 171s Executing function for _atom_type_scat.dispersion: 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s Function passed variables 0.047 0.032 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 171s Aliases for _reflns.apply_dispersion_to_fcalc: [] 171s **Tried pullbacks, obtained for reflns {} 171s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 171s Function passed variables 0.017 0.009 171s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 171s Function passed variables 0.0 0.0 171s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 171s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4'] 171s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 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', '_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']} 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 171s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 171s Executing function for _atom_site.tensor_beta: 171s _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)'] 171s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 171s Function passed variables 'o1' 'uani' 0.035 None 171s names in cat = {'_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su'} 171s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 171s _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)'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 171s Aliases for _atom_site_aniso.matrix_u: [] 171s Executing function for _atom_site_aniso.matrix_u: 171s _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)'] 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_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)'] 171s _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)'] 171s _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)'] 171s _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)'] 171s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 171s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 171s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 171s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 171s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 171s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 171s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 171s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 171s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 171s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 171s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_22', '_atom_site_aniso.label', '_atom_site_aniso.u_23', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33'] 171s _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)'] 171s _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]]] 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', '_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']} 171s 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]]] 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 171s Aliases for _cell.convert_uij_to_betaij: [] 171s Executing function for _cell.convert_uij_to_betaij: 171s Multiply 1.4142 and 3.141592653589793 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 171s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 171s Executing function for _cell.reciprocal_length_a: 171s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 171s Set _cell.reciprocal_length_a to derived value np.float64(0.08681441838501497) 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 171s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 171s Executing function for _cell.reciprocal_length_b: 171s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 171s Set _cell.reciprocal_length_b to derived value np.float64(0.08920574309994762) 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 171s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 171s Executing function for _cell.reciprocal_length_c: 171s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 171s Set _cell.reciprocal_length_c to derived value np.float64(0.20327278451125458) 171s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 171s [0. , 0.08920574, 0. ], 171s [0. , 0. , 0.20327278]]) 171s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) 171s Multiply matrix([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 171s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 171s [-0.00317061, 0.01307879, -0.00277429], 171s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) 171s Function passed variables 'o2' 'uiso' 0.033 None 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 171s Aliases for _cell.convert_uiso_to_uij: [] 171s Executing function for _cell.convert_uiso_to_uij: 171s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 171s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 171s Executing function for _cell.reciprocal_angle_beta: 171s _cell.angle_alpha: is_value False provide_value True value '90.00000' 171s _cell.angle_gamma: is_value False provide_value True value '90.00000' 171s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 171s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 171s _cell.angle_alpha: is_value False provide_value True value '90.00000' 171s _cell.angle_gamma: is_value False provide_value True value '90.00000' 171s Multiply 1.0 and 1.0 171s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 171s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 171s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 171s Executing function for _cell.reciprocal_angle_alpha: 171s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 171s _cell.angle_gamma: is_value False provide_value True value '90.00000' 171s Multiply -0.014539825647274367 and 6.123233995736766e-17 171s _cell.angle_alpha: is_value False provide_value True value '90.00000' 171s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 171s _cell.angle_gamma: is_value False provide_value True value '90.00000' 171s Multiply 0.9998942911478927 and 1.0 171s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 171s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 171s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 171s 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]] 171s 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]] 171s _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]] 171s Multiply array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 171s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 171s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 171s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 171s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 171s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) 171s Function passed variables 'o3' 'uani' 0.043 None 171s names in cat = {'_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su'} 171s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 171s _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]]] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _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]]] 171s _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]] 171s Multiply array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 171s [-0.003, 0.033, -0.007], 171s [ 0.018, -0.007, 0.064]]) 171s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 171s [-0.00118898, 0.01307879, -0.00277429], 171s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) 171s Function passed variables 'c1' 'uani' 0.029 None 171s names in cat = {'_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su'} 171s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 171s _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]]] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _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]]] 171s _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]] 171s Multiply array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 171s [ 0. , 0.036, -0.004], 171s [ 0.005, -0.004, 0.023]]) 171s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 171s [ 0. , 0.01426777, -0.00158531], 171s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) 171s Function passed variables 'c2' 'uani' 0.031 None 171s names in cat = {'_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su'} 171s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 171s _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]]] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _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]]] 171s _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]] 171s Multiply array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 171s [ 0.003, 0.032, -0.007], 171s [ 0.003, -0.007, 0.035]]) 171s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 171s [ 0.00118898, 0.01268246, -0.00277429], 171s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) 171s Function passed variables 'c3' 'uani' 0.04 None 171s names in cat = {'_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su'} 171s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 171s _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]]] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _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]]] 171s _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]] 171s Multiply array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 171s [ 0.011, 0.041, -0.01 ], 171s [ 0.003, -0.01 , 0.035]]) 171s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 171s [ 0.0043596 , 0.0162494 , -0.00396327], 171s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) 171s Function passed variables 'c4' 'uani' 0.045 None 171s names in cat = {'_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su'} 171s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 171s _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]]] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _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]]] 171s _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]] 171s Multiply array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 171s [ 0.014, 0.034, -0.01 ], 171s [-0.006, -0.01 , 0.045]]) 171s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 171s [ 0.00554858, 0.01347511, -0.00396327], 171s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) 171s Function passed variables 'c5' 'uani' 0.045 None 171s names in cat = {'_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su'} 171s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 171s _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]]] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _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]]] 171s _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]] 171s Multiply array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 171s [ 0.011, 0.042, -0.01 ], 171s [-0.002, -0.01 , 0.035]]) 171s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 171s [ 0.0043596 , 0.01664573, -0.00396327], 171s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) 171s Function passed variables 'c6' 'uani' 0.038 None 171s names in cat = {'_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su'} 171s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 171s _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]]] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _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]]] 171s _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]] 171s Multiply array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 171s [ 0.003, 0.026, -0.005], 171s [-0.002, -0.005, 0.044]]) 171s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 171s [ 0.00118898, 0.0103045 , -0.00198163], 171s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) 171s Function passed variables 'c7' 'uani' 0.029 None 171s names in cat = {'_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su'} 171s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 171s _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]]] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _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]]] 171s _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]] 171s Multiply array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 171s [ 0.005, 0.028, -0.002], 171s [ 0.006, -0.002, 0.031]]) 171s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 171s [ 0.00198163, 0.01109715, -0.00079265], 171s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) 171s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.adp_type', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.type_symbol', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.fract_z'] 171s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 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', '_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']} 171s 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]]] 171s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 171s Aliases for _space_group_symop.rt: [] 171s Executing function for _space_group_symop.rt: 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 Function passed variables array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Function passed variables array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Function passed variables array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Function passed variables array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.t', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 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.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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', '_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']} 171s 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]]] 171s 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]] 171s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 171s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621942 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 171s Multiply 6.283185307179586 and 0.48150000000000004 171s Multiply np.complex128(11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 171s [-0.00122291, 0.00518347, -0.00250548], 171s [ 0.00592163, -0.00250548, 0.03507102]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 171s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621942 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 171s Multiply 6.283185307179586 and -0.48150000000000004 171s Multiply np.complex128(11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 171s [-0.00122291, 0.00518347, -0.00250548], 171s [ 0.00592163, -0.00250548, 0.03507102]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 171s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621942 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 171s Multiply 6.283185307179586 and -0.48150000000000004 171s Multiply np.complex128(11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 171s [-0.00122291, 0.00518347, -0.00250548], 171s [ 0.00592163, -0.00250548, 0.03507102]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 171s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621942 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 171s Multiply 6.283185307179586 and 0.48150000000000004 171s Multiply np.complex128(11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 171s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 171s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 171s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443401 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 171s Multiply 6.283185307179586 and 0.687 171s Multiply np.complex128(12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 171s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 171s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 171s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443401 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 171s Multiply 6.283185307179586 and -0.687 171s Multiply np.complex128(12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 171s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 171s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 171s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443401 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 171s Multiply 6.283185307179586 and -0.687 171s Multiply np.complex128(12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 171s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 171s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 171s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443401 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 171s Multiply 6.283185307179586 and 0.687 171s Multiply np.complex128(12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 171s [-0.00045859, 0.00518347, -0.00250548], 171s [ 0.00626996, -0.00250548, 0.05219872]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 171s Multiply np.complex128(16.288222420822137+0.128j) and 0.6251344797852849 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 171s Multiply 6.283185307179586 and 1.8042000000000002 171s Multiply np.complex128(10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 171s [-0.00045859, 0.00518347, -0.00250548], 171s [ 0.00626996, -0.00250548, 0.05219872]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 171s Multiply np.complex128(16.288222420822137+0.128j) and 0.6251344797852849 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 171s Multiply 6.283185307179586 and -1.8042000000000002 171s Multiply np.complex128(10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 171s [-0.00045859, 0.00518347, -0.00250548], 171s [ 0.00626996, -0.00250548, 0.05219872]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 171s Multiply np.complex128(16.288222420822137+0.128j) and 0.6251344797852849 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 171s Multiply 6.283185307179586 and -1.8042000000000002 171s Multiply np.complex128(10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 171s [-0.00045859, 0.00518347, -0.00250548], 171s [ 0.00626996, -0.00250548, 0.05219872]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 171s Multiply np.complex128(16.288222420822137+0.128j) and 0.6251344797852849 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 171s Multiply 6.283185307179586 and 1.8042000000000002 171s Multiply np.complex128(10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 171s [ 0. , 0.0056547 , -0.0014317 ], 171s [ 0.00174166, -0.0014317 , 0.01875892]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 171s Multiply np.complex128(9.89616245235422+0.036j) and 0.8446522821729963 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 171s Multiply 6.283185307179586 and 1.4862 171s Multiply np.complex128(8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 171s [ 0. , 0.0056547 , -0.0014317 ], 171s [ 0.00174166, -0.0014317 , 0.01875892]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 171s Multiply np.complex128(9.89616245235422+0.036j) and 0.8446522821729963 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 171s Multiply 6.283185307179586 and -1.4862 171s Multiply np.complex128(8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 171s [ 0. , 0.0056547 , -0.0014317 ], 171s [ 0.00174166, -0.0014317 , 0.01875892]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 171s Multiply np.complex128(9.89616245235422+0.036j) and 0.8446522821729963 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 171s Multiply 6.283185307179586 and -1.4862 171s Multiply np.complex128(8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 171s [ 0. , 0.0056547 , -0.0014317 ], 171s [ 0.00174166, -0.0014317 , 0.01875892]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 171s Multiply np.complex128(9.89616245235422+0.036j) and 0.8446522821729963 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 171s Multiply 6.283185307179586 and 1.4862 171s Multiply np.complex128(8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 171s [ 0.00045859, 0.0050264 , -0.00250548], 171s [ 0.00104499, -0.00250548, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 171s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 171s Multiply 6.283185307179586 and 1.9274999999999998 171s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 171s [ 0.00045859, 0.0050264 , -0.00250548], 171s [ 0.00104499, -0.00250548, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 171s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 171s Multiply 6.283185307179586 and -1.9274999999999998 171s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 171s [ 0.00045859, 0.0050264 , -0.00250548], 171s [ 0.00104499, -0.00250548, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 171s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 171s Multiply 6.283185307179586 and -1.9274999999999998 171s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 171s [ 0.00045859, 0.0050264 , -0.00250548], 171s [ 0.00104499, -0.00250548, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 171s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 171s Multiply 6.283185307179586 and 1.9274999999999998 171s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 171s [ 0.00168151, 0.00644007, -0.00357926], 171s [ 0.00104499, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 171s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 171s Multiply 6.283185307179586 and 2.5134 171s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 171s [ 0.00168151, 0.00644007, -0.00357926], 171s [ 0.00104499, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 171s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 171s Multiply 6.283185307179586 and -2.5134 171s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 171s [ 0.00168151, 0.00644007, -0.00357926], 171s [ 0.00104499, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 171s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 171s Multiply 6.283185307179586 and -2.5134 171s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 171s [ 0.00168151, 0.00644007, -0.00357926], 171s [ 0.00104499, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 171s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 171s Multiply 6.283185307179586 and 2.5134 171s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 171s [ 0.0021401 , 0.00534055, -0.00357926], 171s [-0.00208999, -0.00357926, 0.03670223]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 171s Multiply np.complex128(9.89616245235422+0.036j) and 0.7186936942823524 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 171s Multiply 6.283185307179586 and 2.6577 171s Multiply np.complex128(7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 171s [ 0.0021401 , 0.00534055, -0.00357926], 171s [-0.00208999, -0.00357926, 0.03670223]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 171s Multiply np.complex128(9.89616245235422+0.036j) and 0.7186936942823524 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 171s Multiply 6.283185307179586 and -2.6577 171s Multiply np.complex128(7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 171s [ 0.0021401 , 0.00534055, -0.00357926], 171s [-0.00208999, -0.00357926, 0.03670223]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 171s Multiply np.complex128(9.89616245235422+0.036j) and 0.7186936942823524 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 171s Multiply 6.283185307179586 and -2.6577 171s Multiply np.complex128(7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 171s [ 0.0021401 , 0.00534055, -0.00357926], 171s [-0.00208999, -0.00357926, 0.03670223]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 171s Multiply np.complex128(9.89616245235422+0.036j) and 0.7186936942823524 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 171s Multiply 6.283185307179586 and 2.6577 171s Multiply np.complex128(7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 171s [ 0.00168151, 0.00659715, -0.00357926], 171s [-0.00069666, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 171s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 171s Multiply 6.283185307179586 and 2.2275 171s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 171s [ 0.00168151, 0.00659715, -0.00357926], 171s [-0.00069666, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 171s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 171s Multiply 6.283185307179586 and -2.2275 171s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 171s [ 0.00168151, 0.00659715, -0.00357926], 171s [-0.00069666, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 171s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 171s Multiply 6.283185307179586 and -2.2275 171s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 171s [ 0.00168151, 0.00659715, -0.00357926], 171s [-0.00069666, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 171s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 171s Multiply 6.283185307179586 and 2.2275 171s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 171s [ 0.00045859, 0.00408395, -0.00178963], 171s [-0.00069666, -0.00178963, 0.03588662]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 171s Multiply np.complex128(9.89616245235422+0.036j) and 0.7239886357083922 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 171s Multiply 6.283185307179586 and 1.6461 171s Multiply np.complex128(7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 171s [ 0.00045859, 0.00408395, -0.00178963], 171s [-0.00069666, -0.00178963, 0.03588662]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 171s Multiply np.complex128(9.89616245235422+0.036j) and 0.7239886357083922 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 171s Multiply 6.283185307179586 and -1.6461 171s Multiply np.complex128(7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 171s [ 0.00045859, 0.00408395, -0.00178963], 171s [-0.00069666, -0.00178963, 0.03588662]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 171s Multiply np.complex128(9.89616245235422+0.036j) and 0.7239886357083922 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 171s Multiply 6.283185307179586 and -1.6461 171s Multiply np.complex128(7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 171s [ 0.00045859, 0.00408395, -0.00178963], 171s [-0.00069666, -0.00178963, 0.03588662]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 171s Multiply np.complex128(9.89616245235422+0.036j) and 0.7239886357083922 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 171s Multiply 6.283185307179586 and 1.6461 171s Multiply np.complex128(7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 171s [ 0.00076432, 0.0043981 , -0.00071585], 171s [ 0.00208999, -0.00071585, 0.02528376]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 171s Multiply np.complex128(9.89616245235422+0.036j) and 0.7964795718997826 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 171s Multiply 6.283185307179586 and 0.8619 171s Multiply np.complex128(7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 171s [ 0.00076432, 0.0043981 , -0.00071585], 171s [ 0.00208999, -0.00071585, 0.02528376]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 171s Multiply np.complex128(9.89616245235422+0.036j) and 0.7964795718997826 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 171s Multiply 6.283185307179586 and -0.8619 171s Multiply np.complex128(7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 171s [ 0.00076432, 0.0043981 , -0.00071585], 171s [ 0.00208999, -0.00071585, 0.02528376]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 171s Multiply np.complex128(9.89616245235422+0.036j) and 0.7964795718997826 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 171s Multiply 6.283185307179586 and -0.8619 171s Multiply np.complex128(7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 171s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 171s [ 0.00076432, 0.0043981 , -0.00071585], 171s [ 0.00208999, -0.00071585, 0.02528376]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 171s Multiply np.complex128(9.89616245235422+0.036j) and 0.7964795718997826 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 171s Multiply 6.283185307179586 and 0.8619 171s Multiply np.complex128(7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 171s _space_group.multiplicity: is_value True provide_value True value 4 171s Function passed variables array([0, 1, 1]) {'o': np.float64(7.089183774059499), 'c': np.float64(4.937241951340578), 'h': np.float64(0.8251013988543182)} 171s names in cat = {'_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.fract_y', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site_aniso.B_22', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.occupancy_su'} 171s names in cat -> ['_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site.fract_y', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site_aniso.U_33', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity'] 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 171s [-0.00122291, 0.00518347, -0.00250548], 171s [ 0.00592163, -0.00250548, 0.03507102]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 171s Multiply np.complex128(28.544735096237996+0.128j) and 0.9653702972323704 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 171s Multiply 6.283185307179586 and 0.7978999999999999 171s Multiply np.complex128(27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 171s [-0.00122291, 0.00518347, -0.00250548], 171s [ 0.00592163, -0.00250548, 0.03507102]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 171s Multiply np.complex128(28.544735096237996+0.128j) and 0.9557437397415288 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 171s Multiply 6.283185307179586 and 0.9769 171s Multiply np.complex128(27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 171s [-0.00122291, 0.00518347, -0.00250548], 171s [ 0.00592163, -0.00250548, 0.03507102]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 171s Multiply np.complex128(28.544735096237996+0.128j) and 0.9653702972323704 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 171s Multiply 6.283185307179586 and -0.7978999999999999 171s Multiply np.complex128(27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 171s [-0.00122291, 0.00518347, -0.00250548], 171s [ 0.00592163, -0.00250548, 0.03507102]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 171s Multiply np.complex128(28.544735096237996+0.128j) and 0.9557437397415288 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 171s Multiply 6.283185307179586 and 0.023100000000000037 171s Multiply np.complex128(27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 171s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 171s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 171s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 171s Multiply 6.283185307179586 and 0.7452 171s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 171s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 171s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 171s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 171s Multiply 6.283185307179586 and 0.7872 171s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 171s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 171s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 171s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 171s Multiply 6.283185307179586 and -0.7452 171s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 171s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 171s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 171s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 171s Multiply 6.283185307179586 and 0.21280000000000002 171s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 171s [-0.00045859, 0.00518347, -0.00250548], 171s [ 0.00626996, -0.00250548, 0.05219872]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 171s Multiply np.complex128(28.544735096237996+0.128j) and 0.9489765141100168 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 171s Multiply 6.283185307179586 and 1.1721 171s Multiply np.complex128(27.08828320782179+0.12146899380608216j) and (0.47014947936152074+0.8825868042612528j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 171s [-0.00045859, 0.00518347, -0.00250548], 171s [ 0.00626996, -0.00250548, 0.05219872]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 171s Multiply np.complex128(28.544735096237996+0.128j) and 0.9395134334696358 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 171s Multiply 6.283185307179586 and 0.46929999999999994 171s Multiply np.complex128(26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 171s [-0.00045859, 0.00518347, -0.00250548], 171s [ 0.00626996, -0.00250548, 0.05219872]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 171s Multiply np.complex128(28.544735096237996+0.128j) and 0.9489765141100168 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 171s Multiply 6.283185307179586 and -1.1721 171s Multiply np.complex128(27.08828320782179+0.12146899380608216j) and (0.47014947936152074-0.8825868042612528j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 171s [-0.00045859, 0.00518347, -0.00250548], 171s [ 0.00626996, -0.00250548, 0.05219872]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 171s Multiply np.complex128(28.544735096237996+0.128j) and 0.9395134334696358 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 171s Multiply 6.283185307179586 and 0.5307000000000001 171s Multiply np.complex128(26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 171s [ 0. , 0.0056547 , -0.0014317 ], 171s [ 0.00174166, -0.0014317 , 0.01875892]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 171s Multiply np.complex128(19.816967805362314+0.036j) and 0.9786803411779742 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 171s Multiply 6.283185307179586 and 1.1884 171s Multiply np.complex128(19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 171s [ 0. , 0.0056547 , -0.0014317 ], 171s [ 0.00174166, -0.0014317 , 0.01875892]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 171s Multiply np.complex128(19.816967805362314+0.036j) and 0.9730916341856838 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 171s Multiply 6.283185307179586 and 0.6976 171s Multiply np.complex128(19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 171s [ 0. , 0.0056547 , -0.0014317 ], 171s [ 0.00174166, -0.0014317 , 0.01875892]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 171s Multiply np.complex128(19.816967805362314+0.036j) and 0.9786803411779742 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 171s Multiply 6.283185307179586 and -1.1884 171s Multiply np.complex128(19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 171s [ 0. , 0.0056547 , -0.0014317 ], 171s [ 0.00174166, -0.0014317 , 0.01875892]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 171s Multiply np.complex128(19.816967805362314+0.036j) and 0.9730916341856838 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 171s Multiply 6.283185307179586 and 0.30240000000000006 171s Multiply np.complex128(19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 171s [ 0.00045859, 0.0050264 , -0.00250548], 171s [ 0.00104499, -0.00250548, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 171s Multiply np.complex128(19.816967805362314+0.036j) and 0.9718424185580988 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 171s Multiply 6.283185307179586 and 1.3129 171s Multiply np.complex128(19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 171s [ 0.00045859, 0.0050264 , -0.00250548], 171s [ 0.00104499, -0.00250548, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 171s Multiply np.complex128(19.816967805362314+0.036j) and 0.9621513218451488 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 171s Multiply 6.283185307179586 and 0.5278999999999999 171s Multiply np.complex128(19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 171s [ 0.00045859, 0.0050264 , -0.00250548], 171s [ 0.00104499, -0.00250548, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 171s Multiply np.complex128(19.816967805362314+0.036j) and 0.9718424185580988 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 171s Multiply 6.283185307179586 and -1.3129 171s Multiply np.complex128(19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 171s [ 0.00045859, 0.0050264 , -0.00250548], 171s [ 0.00104499, -0.00250548, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 171s Multiply np.complex128(19.816967805362314+0.036j) and 0.9621513218451488 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 171s Multiply 6.283185307179586 and 0.47209999999999996 171s Multiply np.complex128(19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 171s [ 0.00168151, 0.00644007, -0.00357926], 171s [ 0.00104499, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 171s Multiply np.complex128(19.816967805362314+0.036j) and 0.972555898138409 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 171s Multiply 6.283185307179586 and 1.5866 171s Multiply np.complex128(19.27310892232408+0.03501201233298272j) and (-0.8555811757594806-0.5176686697937444j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 171s [ 0.00168151, 0.00644007, -0.00357926], 171s [ 0.00104499, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 171s Multiply np.complex128(19.816967805362314+0.036j) and 0.958730971732089 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 171s Multiply 6.283185307179586 and 0.41100000000000014 171s Multiply np.complex128(18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 171s [ 0.00168151, 0.00644007, -0.00357926], 171s [ 0.00104499, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 171s Multiply np.complex128(19.816967805362314+0.036j) and 0.972555898138409 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 171s Multiply 6.283185307179586 and -1.5866 171s Multiply np.complex128(19.27310892232408+0.03501201233298272j) and (-0.8555811757594806+0.5176686697937444j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 171s [ 0.00168151, 0.00644007, -0.00357926], 171s [ 0.00104499, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 171s Multiply np.complex128(19.816967805362314+0.036j) and 0.958730971732089 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 171s Multiply 6.283185307179586 and 0.589 171s Multiply np.complex128(18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 171s [ 0.0021401 , 0.00534055, -0.00357926], 171s [-0.00208999, -0.00357926, 0.03670223]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 171s Multiply np.complex128(19.816967805362314+0.036j) and 0.9657171901190778 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 171s Multiply 6.283185307179586 and 1.7388 171s Multiply np.complex128(19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 171s [ 0.0021401 , 0.00534055, -0.00357926], 171s [-0.00208999, -0.00357926, 0.03670223]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 171s Multiply np.complex128(19.816967805362314+0.036j) and 0.9519894762588565 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 171s Multiply 6.283185307179586 and 0.46699999999999997 171s Multiply np.complex128(18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 171s [ 0.0021401 , 0.00534055, -0.00357926], 171s [-0.00208999, -0.00357926, 0.03670223]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 171s Multiply np.complex128(19.816967805362314+0.036j) and 0.9657171901190778 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 171s Multiply 6.283185307179586 and -1.7388 171s Multiply np.complex128(19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 171s [ 0.0021401 , 0.00534055, -0.00357926], 171s [-0.00208999, -0.00357926, 0.03670223]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 171s Multiply np.complex128(19.816967805362314+0.036j) and 0.9519894762588565 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 171s Multiply 6.283185307179586 and 0.533 171s Multiply np.complex128(18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 171s [ 0.00168151, 0.00659715, -0.00357926], 171s [-0.00069666, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 171s Multiply np.complex128(19.816967805362314+0.036j) and 0.972403145927135 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 171s Multiply 6.283185307179586 and 1.6203 171s Multiply np.complex128(19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 171s [ 0.00168151, 0.00659715, -0.00357926], 171s [-0.00069666, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 171s Multiply np.complex128(19.816967805362314+0.036j) and 0.9585803909004582 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 171s Multiply 6.283185307179586 and 0.6353000000000001 171s Multiply np.complex128(18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 171s [ 0.00168151, 0.00659715, -0.00357926], 171s [-0.00069666, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 171s Multiply np.complex128(19.816967805362314+0.036j) and 0.972403145927135 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 171s Multiply 6.283185307179586 and -1.6203 171s Multiply np.complex128(19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 171s [ 0.00168151, 0.00659715, -0.00357926], 171s [-0.00069666, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 171s Multiply np.complex128(19.816967805362314+0.036j) and 0.9585803909004582 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 171s Multiply 6.283185307179586 and 0.3647 171s Multiply np.complex128(18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 171s [ 0.00045859, 0.00408395, -0.00178963], 171s [-0.00069666, -0.00178963, 0.03588662]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 171s Multiply np.complex128(19.816967805362314+0.036j) and 0.9642628955422949 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 171s Multiply 6.283185307179586 and 1.3462 171s Multiply np.complex128(19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 171s [ 0.00045859, 0.00408395, -0.00178963], 171s [-0.00069666, -0.00178963, 0.03588662]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 171s Multiply np.complex128(19.816967805362314+0.036j) and 0.9573848446048031 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 171s Multiply 6.283185307179586 and 0.7487999999999999 171s Multiply np.complex128(18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 171s [ 0.00045859, 0.00408395, -0.00178963], 171s [-0.00069666, -0.00178963, 0.03588662]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 171s Multiply np.complex128(19.816967805362314+0.036j) and 0.9642628955422949 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 171s Multiply 6.283185307179586 and -1.3462 171s Multiply np.complex128(19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 171s [ 0.00045859, 0.00408395, -0.00178963], 171s [-0.00069666, -0.00178963, 0.03588662]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 171s Multiply np.complex128(19.816967805362314+0.036j) and 0.9573848446048031 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 171s Multiply 6.283185307179586 and 0.2512 171s Multiply np.complex128(18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 171s [ 0.00076432, 0.0043981 , -0.00071585], 171s [ 0.00208999, -0.00071585, 0.02528376]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 171s Multiply np.complex128(19.816967805362314+0.036j) and 0.9721451540056394 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 171s Multiply 6.283185307179586 and 0.8965 171s Multiply np.complex128(19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 171s [ 0.00076432, 0.0043981 , -0.00071585], 171s [ 0.00208999, -0.00071585, 0.02528376]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 171s Multiply np.complex128(19.816967805362314+0.036j) and 0.9693654859738761 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 171s Multiply 6.283185307179586 and 0.8219 171s Multiply np.complex128(19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 171s [ 0.00076432, 0.0043981 , -0.00071585], 171s [ 0.00208999, -0.00071585, 0.02528376]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 171s Multiply np.complex128(19.816967805362314+0.036j) and 0.9721451540056394 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 171s Multiply 6.283185307179586 and -0.8965 171s Multiply np.complex128(19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 171s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 171s [ 0.00076432, 0.0043981 , -0.00071585], 171s [ 0.00208999, -0.00071585, 0.02528376]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 171s Multiply np.complex128(19.816967805362314+0.036j) and 0.9693654859738761 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 171s Multiply 6.283185307179586 and 0.17810000000000004 171s Multiply np.complex128(19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 171s _space_group.multiplicity: is_value True provide_value True value 4 171s Function passed variables array([1, 1, 1]) {'o': np.float64(6.958571589938414), 'c': np.float64(4.798547239854071), 'h': np.float64(0.8009990954909061)} 171s names in cat = {'_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.fract_y', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site_aniso.B_22', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.occupancy_su'} 171s names in cat -> ['_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site.fract_y', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site_aniso.U_33', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity'] 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 171s [-0.00122291, 0.00518347, -0.00250548], 171s [ 0.00592163, -0.00250548, 0.03507102]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 171s Multiply np.complex128(28.022286359753654+0.128j) and 0.9522238003557777 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 171s Multiply 6.283185307179586 and 1.3484 171s Multiply np.complex128(26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 171s [-0.00122291, 0.00518347, -0.00250548], 171s [ 0.00592163, -0.00250548, 0.03507102]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 171s Multiply np.complex128(28.022286359753654+0.128j) and 0.9381280943508415 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 171s Multiply 6.283185307179586 and 0.9264 171s Multiply np.complex128(26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 171s [-0.00122291, 0.00518347, -0.00250548], 171s [ 0.00592163, -0.00250548, 0.03507102]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 171s Multiply np.complex128(28.022286359753654+0.128j) and 0.9522238003557777 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 171s Multiply 6.283185307179586 and -1.3484 171s Multiply np.complex128(26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 171s [-0.00122291, 0.00518347, -0.00250548], 171s [ 0.00592163, -0.00250548, 0.03507102]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 171s Multiply np.complex128(28.022286359753654+0.128j) and 0.9381280943508415 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 171s Multiply 6.283185307179586 and 1.0736 171s Multiply np.complex128(26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 171s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 171s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 171s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 171s Multiply 6.283185307179586 and 1.1461000000000001 171s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 171s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 171s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 171s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 171s Multiply 6.283185307179586 and 0.8863 171s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 171s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 171s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 171s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 171s Multiply 6.283185307179586 and -1.1461000000000001 171s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 171s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 171s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 171s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 171s Multiply 6.283185307179586 and 1.1137000000000001 171s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 171s [-0.00045859, 0.00518347, -0.00250548], 171s [ 0.00626996, -0.00250548, 0.05219872]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 171s Multiply np.complex128(28.022286359753654+0.128j) and 0.9334169705230049 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 171s Multiply 6.283185307179586 and 1.4222000000000001 171s Multiply np.complex128(26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 171s [-0.00045859, 0.00518347, -0.00250548], 171s [ 0.00626996, -0.00250548, 0.05219872]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 171s Multiply np.complex128(28.022286359753654+0.128j) and 0.9224154421721962 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 171s Multiply 6.283185307179586 and 0.7192 171s Multiply np.complex128(25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 171s [-0.00045859, 0.00518347, -0.00250548], 171s [ 0.00626996, -0.00250548, 0.05219872]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 171s Multiply np.complex128(28.022286359753654+0.128j) and 0.9334169705230049 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 171s Multiply 6.283185307179586 and -1.4222000000000001 171s Multiply np.complex128(26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 171s [-0.00045859, 0.00518347, -0.00250548], 171s [ 0.00626996, -0.00250548, 0.05219872]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 171s Multiply np.complex128(28.022286359753654+0.128j) and 0.9224154421721962 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 171s Multiply 6.283185307179586 and 1.2808000000000002 171s Multiply np.complex128(25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 171s [ 0. , 0.0056547 , -0.0014317 ], 171s [ 0.00174166, -0.0014317 , 0.01875892]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 171s Multiply np.complex128(19.262188959416285+0.036j) and 0.9712231909188231 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 171s Multiply 6.283185307179586 and 1.6054 171s Multiply np.complex128(18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 171s [ 0. , 0.0056547 , -0.0014317 ], 171s [ 0.00174166, -0.0014317 , 0.01875892]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 171s Multiply np.complex128(19.262188959416285+0.036j) and 0.965677067624235 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 171s Multiply 6.283185307179586 and 0.7806 171s Multiply np.complex128(18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 171s [ 0. , 0.0056547 , -0.0014317 ], 171s [ 0.00174166, -0.0014317 , 0.01875892]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 171s Multiply np.complex128(19.262188959416285+0.036j) and 0.9712231909188231 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 171s Multiply 6.283185307179586 and -1.6054 171s Multiply np.complex128(18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 171s [ 0. , 0.0056547 , -0.0014317 ], 171s [ 0.00174166, -0.0014317 , 0.01875892]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 171s Multiply np.complex128(19.262188959416285+0.036j) and 0.965677067624235 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 171s Multiply 6.283185307179586 and 1.2194 171s Multiply np.complex128(18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 171s [ 0.00045859, 0.0050264 , -0.00250548], 171s [ 0.00104499, -0.00250548, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 171s Multiply np.complex128(19.262188959416285+0.036j) and 0.9650402414561352 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 171s Multiply 6.283185307179586 and 1.6274 171s Multiply np.complex128(18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 171s [ 0.00045859, 0.0050264 , -0.00250548], 171s [ 0.00104499, -0.00250548, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 171s Multiply np.complex128(19.262188959416285+0.036j) and 0.9571711735006312 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 171s Multiply 6.283185307179586 and 0.7133999999999999 171s Multiply np.complex128(18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 171s [ 0.00045859, 0.0050264 , -0.00250548], 171s [ 0.00104499, -0.00250548, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 171s Multiply np.complex128(19.262188959416285+0.036j) and 0.9650402414561352 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 171s Multiply 6.283185307179586 and -1.6274 171s Multiply np.complex128(18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 171s [ 0.00045859, 0.0050264 , -0.00250548], 171s [ 0.00104499, -0.00250548, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 171s Multiply np.complex128(19.262188959416285+0.036j) and 0.9571711735006312 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 171s Multiply 6.283185307179586 and 1.2866 171s Multiply np.complex128(18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 171s [ 0.00168151, 0.00644007, -0.00357926], 171s [ 0.00104499, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 171s Multiply np.complex128(19.262188959416285+0.036j) and 0.9609561941448496 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 171s Multiply 6.283185307179586 and 1.8655 171s Multiply np.complex128(18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 171s [ 0.00168151, 0.00644007, -0.00357926], 171s [ 0.00104499, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 171s Multiply np.complex128(19.262188959416285+0.036j) and 0.9536891756048913 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 171s Multiply 6.283185307179586 and 0.6321000000000002 171s Multiply np.complex128(18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 171s [ 0.00168151, 0.00644007, -0.00357926], 171s [ 0.00104499, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 171s Multiply np.complex128(19.262188959416285+0.036j) and 0.9609561941448496 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 171s Multiply 6.283185307179586 and -1.8655 171s Multiply np.complex128(18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 171s [ 0.00168151, 0.00644007, -0.00357926], 171s [ 0.00104499, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 171s Multiply np.complex128(19.262188959416285+0.036j) and 0.9536891756048913 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 171s Multiply 6.283185307179586 and 1.3679 171s Multiply np.complex128(18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 171s [ 0.0021401 , 0.00534055, -0.00357926], 171s [-0.00208999, -0.00357926, 0.03670223]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 171s Multiply np.complex128(19.262188959416285+0.036j) and 0.9574668627857501 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 171s Multiply 6.283185307179586 and 2.0805 171s Multiply np.complex128(18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 171s [ 0.0021401 , 0.00534055, -0.00357926], 171s [-0.00208999, -0.00357926, 0.03670223]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 171s Multiply np.complex128(19.262188959416285+0.036j) and 0.9519708993087251 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 171s Multiply 6.283185307179586 and 0.6253000000000001 171s Multiply np.complex128(18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 171s [ 0.0021401 , 0.00534055, -0.00357926], 171s [-0.00208999, -0.00357926, 0.03670223]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 171s Multiply np.complex128(19.262188959416285+0.036j) and 0.9574668627857501 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 171s Multiply 6.283185307179586 and -2.0805 171s Multiply np.complex128(18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 171s [ 0.0021401 , 0.00534055, -0.00357926], 171s [-0.00208999, -0.00357926, 0.03670223]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 171s Multiply np.complex128(19.262188959416285+0.036j) and 0.9519708993087251 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 171s Multiply 6.283185307179586 and 1.3747 171s Multiply np.complex128(18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 171s [ 0.00168151, 0.00659715, -0.00357926], 171s [-0.00069666, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 171s Multiply np.complex128(19.262188959416285+0.036j) and 0.9622950399164023 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 171s Multiply 6.283185307179586 and 2.0648 171s Multiply np.complex128(18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 171s [ 0.00168151, 0.00659715, -0.00357926], 171s [-0.00069666, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 171s Multiply np.complex128(19.262188959416285+0.036j) and 0.9550178966516092 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 171s Multiply 6.283185307179586 and 0.6908 171s Multiply np.complex128(18.395735184927588+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 171s [ 0.00168151, 0.00659715, -0.00357926], 171s [-0.00069666, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 171s Multiply np.complex128(19.262188959416285+0.036j) and 0.9622950399164023 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 171s Multiply 6.283185307179586 and -2.0648 171s Multiply np.complex128(18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 171s [ 0.00168151, 0.00659715, -0.00357926], 171s [-0.00069666, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 171s Multiply np.complex128(19.262188959416285+0.036j) and 0.9550178966516092 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 171s Multiply 6.283185307179586 and 1.3092000000000001 171s Multiply np.complex128(18.395735184927588+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 171s [ 0.00045859, 0.00408395, -0.00178963], 171s [-0.00069666, -0.00178963, 0.03588662]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 171s Multiply np.complex128(19.262188959416285+0.036j) and 0.9584279443757461 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 171s Multiply 6.283185307179586 and 1.8259 171s Multiply np.complex128(18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 171s [ 0.00045859, 0.00408395, -0.00178963], 171s [-0.00069666, -0.00178963, 0.03588662]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 171s Multiply np.complex128(19.262188959416285+0.036j) and 0.9533386884258271 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 171s Multiply 6.283185307179586 and 0.7690999999999999 171s Multiply np.complex128(18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 171s [ 0.00045859, 0.00408395, -0.00178963], 171s [-0.00069666, -0.00178963, 0.03588662]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 171s Multiply np.complex128(19.262188959416285+0.036j) and 0.9584279443757461 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 171s Multiply 6.283185307179586 and -1.8259 171s Multiply np.complex128(18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 171s [ 0.00045859, 0.00408395, -0.00178963], 171s [-0.00069666, -0.00178963, 0.03588662]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 171s Multiply np.complex128(19.262188959416285+0.036j) and 0.9533386884258271 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 171s Multiply 6.283185307179586 and 1.2309 171s Multiply np.complex128(18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 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 _atom_site.occupancy: is_value False 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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.R'] 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 Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 171s [ 0.00076432, 0.0043981 , -0.00071585], 171s [ 0.00208999, -0.00071585, 0.02528376]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 171s Multiply np.complex128(19.262188959416285+0.036j) and 0.9624501586797809 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 171s Multiply 6.283185307179586 and 1.3514 171s Multiply np.complex128(18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 171s [ 0.00076432, 0.0043981 , -0.00071585], 171s [ 0.00208999, -0.00071585, 0.02528376]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 171s Multiply np.complex128(19.262188959416285+0.036j) and 0.9626367734104639 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 171s Multiply 6.283185307179586 and 0.8669999999999999 171s Multiply np.complex128(18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 171s [ 0.00076432, 0.0043981 , -0.00071585], 171s [ 0.00208999, -0.00071585, 0.02528376]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 171s Multiply np.complex128(19.262188959416285+0.036j) and 0.9624501586797809 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 171s Multiply 6.283185307179586 and -1.3514 171s Multiply np.complex128(18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 171s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 171s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 171s [ 0.00076432, 0.0043981 , -0.00071585], 171s [ 0.00208999, -0.00071585, 0.02528376]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 171s Multiply np.complex128(19.262188959416285+0.036j) and 0.9626367734104639 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 _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [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 Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 171s Multiply 6.283185307179586 and 1.133 171s Multiply np.complex128(18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 171s _space_group.multiplicity: is_value True provide_value True value 4 171s Adding _refln.f_complex, found pre-existing names: ['_refln.index_h', '_refln.sin_theta_over_lambda', '_refln.f_meas', '_refln.hkl', '_refln.index_k', '_refln.index_l', '_refln.form_factor_table'] 171s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 171s _refln.f_complex: is_value True provide_value True value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 173s 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']}x 173s Set _refln.f_complex to derived value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 173s Function passed variables (-24.483011935688943-0.14531513873147284j) 173s Function passed variables (-32.10013070476691-0.022105624142555236j) 173s Function passed variables (6.968572973478574+0.03567944175180271j) 173s Adding _refln.f_calc, found pre-existing names: ['_refln.index_h', '_refln.sin_theta_over_lambda', '_refln.f_meas', '_refln.hkl', '_refln.f_complex', '_refln.index_k', '_refln.index_l', '_refln.form_factor_table'] 173s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 173s _refln.f_calc: is_value True provide_value False value [24.483443179680258, 32.10013831623998, 6.968664313142063] 173s Turning [24.483443179680258, 32.10013831623998, 6.968664313142063] into string 173s 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']} 173s Set _refln.F_calc to derived value [24.483443179680258, 32.10013831623998, 6.968664313142063] 173s Result: [24.483443179680258, 32.10013831623998, 6.968664313142063] Target: ['23.993', '32.058', '6.604'] 173s CIF_CORE3.0.06 is a DDLm dictionary 173s Import mode All applied to following frames 173s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 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.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 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.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 173s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 173s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 173s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 173s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 173s Doing full dictionary initialisation 173s Target id: _geom_contact.distance 173s Found explicit loop category alias: c for geom_contact 173s Found category used as item tag: subscribing 173s Set sub_subject to atom_site 173s Target id: _cell.vector_b 173s Target id: _cell_measurement_refln.hkl 173s Found explicit loop category alias: c for cell_measurement_refln 173s Target id: model_site 173s Found category used as item tag: subscribing 173s Set sub_subject to atom_type 173s Found category used as item tag: subscribing 173s Set sub_subject to atom_type 173s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 173s atomlist = list() 173s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 173s print('names in cat = %s' % repr(__pyallitems)) 173s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 173s print('names in cat -> %s' % repr(__pycitems)) 173s if len(__pycitems)==0: 173s __pydummy = ciffile['_atom_site.label'] 173s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 173s print('After category creation, names in cat ->' + repr(__pycitems)) 173s 173s __loop_range1 = range(len(ciffile[__pycitems[0]])) 173s for __pi1 in __loop_range1: 173s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 173s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 173s 173s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 173s 173s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 173s 173s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 173s 173s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 173s 173s 173s molelist = list() 173s dmin = ciffile['_geom.bond_distance_min'] 173s m = 0 173s n = 0 173s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 173s if m1!=0: 173s continue 173s 173s m = drel_runtime.aug_add(m,1) 173s 173s n = drel_runtime.aug_add(n,1) 173s 173s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 173s 173s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 173s 173s while True: 173s connect = "no" 173s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 173s if m2!=m: 173s continue 173s 173s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 173s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 173s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 173s print('names in cat = %s' % repr(__pyallitems)) 173s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 173s print('names in cat -> %s' % repr(__pycitems)) 173s if len(__pycitems)==0: 173s __pydummy = ciffile['_space_group_symop.id'] 173s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 173s print('After category creation, names in cat ->' + repr(__pycitems)) 173s 173s __loop_range2 = range(len(ciffile[__pycitems[0]])) 173s for ns in __loop_range2: 173s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 173s bxyz,tran = Closest( axyz,a2,ciffile) 173s 173s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 173s 173s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 173s 173s if d>dmin and d", 'SyntaxError()') 173s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 173s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 173s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 173s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 173s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 173s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 173s tok = call_errorfunc(self.errorfunc, errtoken, self) 173s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 173s r = errorfunc(token) 173s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 173s raise SyntaxError 173s None 173s Target id: _space_group_symop.rt 173s Target id: _atom_sites_fract_transform.vector 173s Found explicit loop category alias: t for atom_sites_fract_transform 173s Target id: _refln.intensity_calc 173s Target id: _atom_type_scat.dispersion_imag 173s Found explicit loop category alias: q for atom_type_scat 173s Target id: _refln.a_calc 173s Target id: _atom_type.number_in_cell 173s Found explicit loop category alias: t for atom_type 173s Target id: _atom_type_scat.cromer_mann_coeffs 173s Found explicit loop category alias: t for atom_type_scat 173s Target id: _cell.reciprocal_length_b 173s Target id: _model_site.adp_matrix_beta 173s Found explicit loop category alias: m for model_site 173s Set sub_subject to atom_site 173s Set sub_subject to space_group_symop 173s Target id: _cell.reciprocal_angle_beta 173s Found explicit loop category alias: c for cell 173s Target id: _cell.reciprocal_length_a 173s Target id: _geom_hbond.distance_ha 173s Found explicit loop category alias: g for geom_hbond 173s Found category used as item tag: subscribing 173s Set sub_subject to atom_site 173s Found category used as item tag: subscribing 173s Set sub_subject to atom_site 173s Target id: _exptl_crystal.f_000 173s Target id: _cell.reciprocal_angle_gamma 173s Found explicit loop category alias: c for cell 173s Target id: _refln.sin_theta_over_lambda 173s Found explicit loop category alias: r for refln 173s Target id: _diffrn_orient_refln.hkl 173s Found explicit loop category alias: a for diffrn_orient_refln 173s Target id: _cell.reciprocal_vector_c 173s Found explicit loop category alias: c for cell 173s Target id: _space_group.crystal_system 173s Target id: _atom_sites_fract_transform.matrix 173s Found explicit loop category alias: a for atom_sites_fract_transform 173s Target id: geom_contact 173s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 173s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 173s print('names in cat = %s' % repr(__pyallitems)) 173s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 173s print('names in cat -> %s' % repr(__pycitems)) 173s if len(__pycitems)==0: 173s __pydummy = ciffile['_model_site.label'] 173s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 173s print('After category creation, names in cat ->' + repr(__pycitems)) 173s 173s __loop_range1 = range(len(ciffile[__pycitems[0]])) 173s for __pi1 in __loop_range1: 173s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 173s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 173s 173s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 173s print('names in cat = %s' % repr(__pyallitems)) 173s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 173s print('names in cat -> %s' % repr(__pycitems)) 173s if len(__pycitems)==0: 173s __pydummy = ciffile['_model_site.label'] 173s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 173s print('After category creation, names in cat ->' + repr(__pycitems)) 173s 173s __loop_range2 = range(len(ciffile[__pycitems[0]])) 173s for __pi2 in __loop_range2: 173s if ciffile["_model_site.symop"][__pi2]!='1_555': 173s continue 173s 173s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 173s 173s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 173s 173s label = ciffile["_model_site.label"][__pi2] 173s 173s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 173s print('names in cat = %s' % repr(__pyallitems)) 173s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 173s print('names in cat -> %s' % repr(__pycitems)) 173s if len(__pycitems)==0: 173s __pydummy = ciffile['_space_group_symop.id'] 173s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 173s print('After category creation, names in cat ->' + repr(__pycitems)) 173s 173s __loop_range3 = range(len(ciffile[__pycitems[0]])) 173s for ns in __loop_range3: 173s 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]) 173s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 173s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 173s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 173s tran = list( StarList([i,j,k])) 173s bxyz = drel_runtime.drel_add(axyz,tran) 173s 173s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 173s 173s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 173s 173s if dradc: 173s continue 173s 173s 173s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 173s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 173s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 173s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 173s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 173s 173s 173s 173s 173s 173s 173s 173s 173s 173s 173s 173s 173s Target id: _exptl_crystal.colour 173s Target id: _cell.reciprocal_vector_a 173s Found explicit loop category alias: c for cell 173s Target id: _atom_sites_cartn_transform.mat_31 173s Target id: _refln.f_squared_meas_su 173s Target id: _cell.vector_a 173s Target id: _reflns_shell.d_res_limits 173s Found explicit loop category alias: s for reflns_shell 173s Target id: _refine_diff.density_rms 173s Target id: _atom_sites_cartn_transform.matrix 173s Target id: _atom_site_aniso.matrix_b 173s Found explicit loop category alias: a for atom_site_aniso 173s Target id: _geom_angle.value 173s Found explicit loop category alias: a for geom_angle 173s Found category used as item tag: subscribing 173s Set sub_subject to atom_site 173s Target id: _refln.f_meas 173s Target id: _refln.hkl 173s Found explicit loop category alias: r for refln 173s Target id: _refln.f_complex 173s Found explicit loop category alias: r for refln 173s Found category used as item tag: subscribing 173s Set sub_subject to atom_type_scat 173s Target id: _refine_ls.f_calc_precision 173s Target id: _diffrn_refln.hkl 173s Found explicit loop category alias: a for diffrn_refln 173s Target id: _space_group.multiplicity 173s Target id: _atom_type.key 173s Target id: _atom_sites_cartn_transform.mat_33 173s Target id: _model_site.fract_xyz 173s Found explicit loop category alias: m for model_site 173s Found category used as item tag: subscribing 173s Set sub_subject to atom_site 173s Target id: _refln.f_squared_calc 173s Target id: _atom_site_aniso.matrix_u 173s Found explicit loop category alias: a for atom_site_aniso 173s Target id: _atom_site.cartn_xyz 173s Found explicit loop category alias: a for atom_site 173s Target id: _atom_site_aniso.type_symbol 173s Target id: _refln.f_calc 173s Target id: _refine_ls.r_factor_all 173s Target id: _atom_sites_cartn_transform.mat_21 173s Target id: _model_site.radius_contact 173s Found explicit loop category alias: m for model_site 173s Found category used as item tag: subscribing 173s Set sub_subject to atom_type 173s Target id: _cell.atomic_mass 173s Target id: _geom_bond.distance 173s Found explicit loop category alias: b for geom_bond 173s Found category used as item tag: subscribing 173s Set sub_subject to atom_site 173s Target id: _atom_sites_cartn_transform.mat_13 173s Target id: _atom_sites_cartn_transform.vector 173s Target id: _geom_hbond.angle_dha 173s Found explicit loop category alias: a for geom_hbond 173s Found category used as item tag: subscribing 173s Set sub_subject to atom_site 173s Target id: _model_site.type_symbol 173s Target id: _atom_site.fract_xyz 173s Found explicit loop category alias: a for atom_site 173s Target id: _cell.reciprocal_metric_tensor 173s Found explicit loop category alias: c for cell 173s Target id: _refln.phase_calc 173s Target id: _cell.orthogonal_matrix 173s Found explicit loop category alias: c for cell 173s Target id: _diffrn_reflns_transf_matrix.tij 173s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 173s Target id: _refine_diff.density_min 173s Target id: _model_site.radius_bond 173s Found explicit loop category alias: m for model_site 173s Found category used as item tag: subscribing 173s Set sub_subject to atom_type 173s Target id: _atom_type_scat.hi_ang_fox_coeffs 173s Found explicit loop category alias: t for atom_type_scat 173s Target id: _space_group_symop.id 173s Target id: _atom_site.type_symbol 173s Target id: _refln.a_meas 173s Target id: _space_group_symop.t 173s Target id: _atom_sites_cartn_transform.mat_12 173s Target id: _diffrn_standard_refln.hkl 173s Found explicit loop category alias: d for diffrn_standard_refln 173s Target id: _atom_site.site_symmetry_multiplicity 173s Found explicit loop category alias: a for atom_site 173s Target id: _reflns.limit_max 173s Found explicit loop category alias: t for reflns 173s Target id: _diffrn_reflns.limit_max 173s Found explicit loop category alias: t for diffrn_reflns 173s Target id: _atom_site.tensor_beta 173s Found explicit loop category alias: a for atom_site 173s Target id: _refine_diff.density_max 173s Target id: _refln.d_spacing 173s Target id: atom_type 173s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 173s typelist = list() 173s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 173s print('names in cat = %s' % repr(__pyallitems)) 173s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 173s print('names in cat -> %s' % repr(__pycitems)) 173s if len(__pycitems)==0: 173s __pydummy = ciffile['_atom_site.label'] 173s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 173s print('After category creation, names in cat ->' + repr(__pycitems)) 173s 173s __loop_range1 = range(len(ciffile[__pycitems[0]])) 173s for __pi1 in __loop_range1: 173s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 173s if type not in typelist: 173s typelist = drel_runtime.aug_append(typelist,type) 173s 173s 173s 173s for type in copy(typelist): 173s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 173s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 173s 173s 173s 173s Target id: geom_bond 173s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 173s dmin = ciffile['_geom.bond_distance_min'] 173s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 173s print('names in cat = %s' % repr(__pyallitems)) 173s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 173s print('names in cat -> %s' % repr(__pycitems)) 173s if len(__pycitems)==0: 173s __pydummy = ciffile['_model_site.label'] 173s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 173s print('After category creation, names in cat ->' + repr(__pycitems)) 173s 173s __loop_range1 = range(len(ciffile[__pycitems[0]])) 173s for i in __loop_range1: 173s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 173s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 173s print('names in cat = %s' % repr(__pyallitems)) 173s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 173s print('names in cat -> %s' % repr(__pycitems)) 173s if len(__pycitems)==0: 173s __pydummy = ciffile['_model_site.label'] 173s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 173s print('After category creation, names in cat ->' + repr(__pycitems)) 173s 173s __loop_range2 = range(len(ciffile[__pycitems[0]])) 173s for j in __loop_range2: 173s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 173s continue 173s 173s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 173s 173s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 173s continue 173s 173s 173s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 173s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 173s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 173s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 173s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 173s 173s 173s 173s 173s 173s 173s Target id: _geom_hbond.distance_da 173s Found explicit loop category alias: g for geom_hbond 173s Found category used as item tag: subscribing 173s Set sub_subject to atom_site 173s Found category used as item tag: subscribing 173s Set sub_subject to atom_site 173s Target id: _exptl_crystal_face.hkl 173s Found explicit loop category alias: f for exptl_crystal_face 173s Target id: _space_group_symop.r 173s Target id: _cell.metric_tensor 173s Found explicit loop category alias: c for cell 173s Target id: _space_group_symop.seitz_matrix 173s Target id: _atom_sites_cartn_transform.mat_22 173s Target id: geom_angle 173s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 173s dmin = ciffile['_geom.bond_distance_min'] 173s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 173s print('names in cat = %s' % repr(__pyallitems)) 173s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 173s print('names in cat -> %s' % repr(__pycitems)) 173s if len(__pycitems)==0: 173s __pydummy = ciffile['_model_site.label'] 173s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 173s print('After category creation, names in cat ->' + repr(__pycitems)) 173s 173s __loop_range1 = range(len(ciffile[__pycitems[0]])) 173s for i in __loop_range1: 173s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 173s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 173s print('names in cat = %s' % repr(__pyallitems)) 173s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 173s print('names in cat -> %s' % repr(__pycitems)) 173s if len(__pycitems)==0: 173s __pydummy = ciffile['_model_site.label'] 173s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 173s print('After category creation, names in cat ->' + repr(__pycitems)) 173s 173s __loop_range2 = range(len(ciffile[__pycitems[0]])) 173s for j in __loop_range2: 173s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 173s continue 173s 173s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 173s 173s d1 = numpy.linalg.norm( v1) 173s 173s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 173s continue 173s 173s 173s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 173s 173s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 173s print('names in cat = %s' % repr(__pyallitems)) 173s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 173s print('names in cat -> %s' % repr(__pycitems)) 173s if len(__pycitems)==0: 173s __pydummy = ciffile['_model_site.label'] 173s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 173s print('After category creation, names in cat ->' + repr(__pycitems)) 173s 173s __loop_range3 = range(len(ciffile[__pycitems[0]])) 173s __loop_range3 = [a for a in __loop_range3 if a > j] 173s for k in __loop_range3: 173s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 173s continue 173s 173s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 173s 173s d2 = numpy.linalg.norm( v2) 173s 173s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 173s continue 173s 173s 173s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 173s 173s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 173s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 173s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 173s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 173s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 173s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 173s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 173s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 173s 173s 173s 173s 173s 173s 173s 173s 173s Target id: _refln.form_factor_table 173s Found explicit loop category alias: r for refln 173s 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 }'] 173s 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 }'] 173s 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 }"] 173s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 175s Keyed packet: ['Evaluation', "\n Function 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 }"]. 175s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 175s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 175s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 175s def SeitzFromJones (j,ciffile): 175s joneschrs = "123456xyz/,+- " 175s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 175s 175s axis = 0 175s 175s sign = 1 175s 175s inum = 0 175s 175s for i in range(0,numpy.subtract(len( j),1)+1,1): 175s c = j[i] 175s if c not in joneschrs: 175s print( 'illegal char in symmetry xyz') 175s 175s 175s if c==' ': 175s continue 175s 175s 175s if c==',': 175s axis = drel_runtime.aug_add(axis,1) 175s inum = 0 175s 175s sign = 1 175s 175s 175s elif c=='+': 175s sign = drel_runtime.drel_dot(+1,1) 175s 175s elif c=='-': 175s sign = drel_runtime.drel_dot(-1,1) 175s 175s elif c=='x': 175s s[axis,0] = sign 175s 175s elif c=='y': 175s s[axis,1] = sign 175s 175s elif c=='z': 175s s[axis,2] = sign 175s 175s else: 175s if inum==0: 175s m = int( c) 175s 175s if inum==1 and c!='/': 175s print( 'illegal num in symmetry xyz') 175s 175s 175s if inum==2: 175s n = int( c) 175s if n==5: 175s print( 'illegal translation in symmetry xyz') 175s 175s 175s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 175s 175s sign = 1 175s 175s 175s 175s inum = drel_runtime.aug_add(inum,1) 175s 175s 175s 175s 175s 175s SeitzFromJones = s 175s 175s 175s return SeitzFromJones 175s 175s Set sub_subject to space_group_symop 175s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 175s def SymEquiv (c,x,ciffile): 175s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 175s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 175s 175s 175s return SymEquiv 175s 175s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 175s def Symop (n,t,ciffile): 175s d = drel_runtime.drel_add(t,5) 175s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 175s 175s 175s return Symop 175s 175s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 175s def SymKey (s,ciffile): 175s if s=='.': 175s n = 1 175s 175s else: 175s n = int( s[0]) 175s 175s SymKey = n 175s 175s 175s return SymKey 175s 175s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 175s def AtomType (s,ciffile): 175s m = len( s) 175s n = 1 175s 175s if m>1 and s[1] not in '0123456789': 175s n = 2 175s 175s 175s if m>2 and s[2] in '+-': 175s n = 3 175s 175s 175s if m>3 and s[3] in '+-': 175s n = 4 175s 175s 175s AtomType = s[0:n] 175s 175s 175s return AtomType 175s 175s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 175s def SymLat (s,ciffile): 175s if s[0]==' ': 175s v = StarList([5,5,5]) 175s 175s else: 175s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 175s 175s SymLat = numpy.subtract(v,5) 175s 175s 175s return SymLat 175s 175s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 175s def Closest (v,w,ciffile): 175s d = numpy.subtract(v,w) 175s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 175s 175s Closest = list( [drel_runtime.drel_add(v,t),t]) 175s 175s 175s return Closest 175s 175s CIF_CORE3.0.06 is a DDLm dictionary 175s Import mode All applied to following frames 175s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 175s COM_VAL1.4.05 is a DDLm dictionary 175s Import mode All applied to following frames 175s [] 175s Loopable cats:[] 175s Expansion list:{} 175s Expansion cat/obj values: {} 175s Keys for categories{} 175s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 175s TEMPL_ATTR1.4.08 is a DDLm dictionary 175s Import mode All applied to following frames 175s [] 175s Loopable cats:[] 175s Expansion list:{} 175s Expansion cat/obj values: {} 175s Keys for categories{} 175s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 175s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 175s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 175s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 175s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 175s Doing full dictionary initialisation 175s Target id: _geom_contact.distance 175s Found explicit loop category alias: c for geom_contact 175s Found category used as item tag: subscribing 175s Set sub_subject to atom_site 175s Target id: _cell.vector_b 175s Target id: _cell_measurement_refln.hkl 175s Found explicit loop category alias: c for cell_measurement_refln 175s Target id: model_site 175s Found category used as item tag: subscribing 175s Set sub_subject to atom_type 175s Found category used as item tag: subscribing 175s Set sub_subject to atom_type 175s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 175s atomlist = list() 175s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 175s print('names in cat = %s' % repr(__pyallitems)) 175s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 175s print('names in cat -> %s' % repr(__pycitems)) 175s if len(__pycitems)==0: 175s __pydummy = ciffile['_atom_site.label'] 175s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 175s print('After category creation, names in cat ->' + repr(__pycitems)) 175s 175s __loop_range1 = range(len(ciffile[__pycitems[0]])) 175s for __pi1 in __loop_range1: 175s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 175s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 175s 175s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 175s 175s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 175s 175s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 175s 175s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 175s 175s 175s molelist = list() 175s dmin = ciffile['_geom.bond_distance_min'] 175s m = 0 175s n = 0 175s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 175s if m1!=0: 175s continue 175s 175s m = drel_runtime.aug_add(m,1) 175s 175s n = drel_runtime.aug_add(n,1) 175s 175s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 175s 175s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 175s 175s while True: 175s connect = "no" 175s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 175s if m2!=m: 175s continue 175s 175s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 175s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 175s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 175s print('names in cat = %s' % repr(__pyallitems)) 175s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 175s print('names in cat -> %s' % repr(__pycitems)) 175s if len(__pycitems)==0: 175s __pydummy = ciffile['_space_group_symop.id'] 175s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 175s print('After category creation, names in cat ->' + repr(__pycitems)) 175s 175s __loop_range2 = range(len(ciffile[__pycitems[0]])) 175s for ns in __loop_range2: 175s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 175s bxyz,tran = Closest( axyz,a2,ciffile) 175s 175s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 175s 175s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 175s 175s if d>dmin and d", 'SyntaxError()') 175s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 175s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 175s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 175s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 175s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 175s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 175s tok = call_errorfunc(self.errorfunc, errtoken, self) 175s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 175s r = errorfunc(token) 175s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 175s raise SyntaxError 175s None 175s Target id: _space_group_symop.rt 175s Target id: _atom_sites_fract_transform.vector 175s Found explicit loop category alias: t for atom_sites_fract_transform 175s Target id: _refln.intensity_calc 175s Target id: _atom_type_scat.dispersion_imag 175s Found explicit loop category alias: q for atom_type_scat 175s Target id: _refln.a_calc 175s Target id: _atom_type.number_in_cell 175s Found explicit loop category alias: t for atom_type 175s Target id: _atom_type_scat.cromer_mann_coeffs 175s Found explicit loop category alias: t for atom_type_scat 175s Target id: _cell.reciprocal_length_b 175s Target id: _model_site.adp_matrix_beta 175s Found explicit loop category alias: m for model_site 175s Set sub_subject to atom_site 175s Set sub_subject to space_group_symop 175s Target id: _cell.reciprocal_angle_beta 175s Found explicit loop category alias: c for cell 175s Target id: _cell.reciprocal_length_a 175s Target id: _geom_hbond.distance_ha 175s Found explicit loop category alias: g for geom_hbond 175s Found category used as item tag: subscribing 175s Set sub_subject to atom_site 175s Found category used as item tag: subscribing 175s Set sub_subject to atom_site 175s Target id: _exptl_crystal.f_000 175s Target id: _cell.reciprocal_angle_gamma 175s Found explicit loop category alias: c for cell 175s Target id: _refln.sin_theta_over_lambda 175s Found explicit loop category alias: r for refln 175s Target id: _diffrn_orient_refln.hkl 175s Found explicit loop category alias: a for diffrn_orient_refln 175s Target id: _cell.reciprocal_vector_c 175s Found explicit loop category alias: c for cell 175s Target id: _space_group.crystal_system 175s Target id: _atom_sites_fract_transform.matrix 175s Found explicit loop category alias: a for atom_sites_fract_transform 175s Target id: geom_contact 175s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 175s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 175s print('names in cat = %s' % repr(__pyallitems)) 175s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 175s print('names in cat -> %s' % repr(__pycitems)) 175s if len(__pycitems)==0: 175s __pydummy = ciffile['_model_site.label'] 175s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 175s print('After category creation, names in cat ->' + repr(__pycitems)) 175s 175s __loop_range1 = range(len(ciffile[__pycitems[0]])) 175s for __pi1 in __loop_range1: 175s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 175s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 175s 175s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 175s print('names in cat = %s' % repr(__pyallitems)) 175s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 175s print('names in cat -> %s' % repr(__pycitems)) 175s if len(__pycitems)==0: 175s __pydummy = ciffile['_model_site.label'] 175s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 175s print('After category creation, names in cat ->' + repr(__pycitems)) 175s 175s __loop_range2 = range(len(ciffile[__pycitems[0]])) 175s for __pi2 in __loop_range2: 175s if ciffile["_model_site.symop"][__pi2]!='1_555': 175s continue 175s 175s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 175s 175s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 175s 175s label = ciffile["_model_site.label"][__pi2] 175s 175s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 175s print('names in cat = %s' % repr(__pyallitems)) 175s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 175s print('names in cat -> %s' % repr(__pycitems)) 175s if len(__pycitems)==0: 175s __pydummy = ciffile['_space_group_symop.id'] 175s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 175s print('After category creation, names in cat ->' + repr(__pycitems)) 175s 175s __loop_range3 = range(len(ciffile[__pycitems[0]])) 175s for ns in __loop_range3: 175s 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]) 175s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 175s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 175s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 175s tran = list( StarList([i,j,k])) 175s bxyz = drel_runtime.drel_add(axyz,tran) 175s 175s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 175s 175s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 175s 175s if dradc: 175s continue 175s 175s 175s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 175s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 175s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 175s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 175s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 175s 175s 175s 175s 175s 175s 175s 175s 175s 175s 175s 175s 175s Target id: _exptl_crystal.colour 175s Target id: _cell.reciprocal_vector_a 175s Found explicit loop category alias: c for cell 175s Target id: _atom_sites_cartn_transform.mat_31 175s Target id: _refln.f_squared_meas_su 175s Target id: _cell.vector_a 175s Target id: _reflns_shell.d_res_limits 175s Found explicit loop category alias: s for reflns_shell 175s Target id: _refine_diff.density_rms 175s Target id: _atom_sites_cartn_transform.matrix 175s Target id: _atom_site_aniso.matrix_b 175s Found explicit loop category alias: a for atom_site_aniso 175s Target id: _geom_angle.value 175s Found explicit loop category alias: a for geom_angle 175s Found category used as item tag: subscribing 175s Set sub_subject to atom_site 175s Target id: _refln.f_meas 175s Target id: _refln.hkl 175s Found explicit loop category alias: r for refln 175s Target id: _refln.f_complex 175s Found explicit loop category alias: r for refln 175s Found category used as item tag: subscribing 175s Set sub_subject to atom_type_scat 175s Target id: _refine_ls.f_calc_precision 175s Target id: _diffrn_refln.hkl 175s Found explicit loop category alias: a for diffrn_refln 175s Target id: _space_group.multiplicity 175s Target id: _atom_type.key 175s Target id: _atom_sites_cartn_transform.mat_33 175s Target id: _model_site.fract_xyz 175s Found explicit loop category alias: m for model_site 175s Found category used as item tag: subscribing 175s Set sub_subject to atom_site 175s Target id: _refln.f_squared_calc 175s Target id: _atom_site_aniso.matrix_u 175s Found explicit loop category alias: a for atom_site_aniso 175s Target id: _atom_site.cartn_xyz 175s Found explicit loop category alias: a for atom_site 175s Target id: _atom_site_aniso.type_symbol 175s Target id: _refln.f_calc 175s Target id: _refine_ls.r_factor_all 175s Target id: _atom_sites_cartn_transform.mat_21 175s Target id: _model_site.radius_contact 175s Found explicit loop category alias: m for model_site 175s Found category used as item tag: subscribing 175s Set sub_subject to atom_type 175s Target id: _cell.atomic_mass 175s Target id: _geom_bond.distance 175s Found explicit loop category alias: b for geom_bond 175s Found category used as item tag: subscribing 175s Set sub_subject to atom_site 175s Target id: _atom_sites_cartn_transform.mat_13 175s Target id: _atom_sites_cartn_transform.vector 175s Target id: _geom_hbond.angle_dha 175s Found explicit loop category alias: a for geom_hbond 175s Found category used as item tag: subscribing 175s Set sub_subject to atom_site 175s Target id: _model_site.type_symbol 175s Target id: _atom_site.fract_xyz 175s Found explicit loop category alias: a for atom_site 175s Target id: _cell.reciprocal_metric_tensor 175s Found explicit loop category alias: c for cell 175s Target id: _refln.phase_calc 175s Target id: _cell.orthogonal_matrix 175s Found explicit loop category alias: c for cell 175s Target id: _diffrn_reflns_transf_matrix.tij 175s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 175s Target id: _refine_diff.density_min 175s Target id: _model_site.radius_bond 175s Found explicit loop category alias: m for model_site 175s Found category used as item tag: subscribing 175s Set sub_subject to atom_type 175s Target id: _atom_type_scat.hi_ang_fox_coeffs 175s Found explicit loop category alias: t for atom_type_scat 175s Target id: _space_group_symop.id 175s Target id: _atom_site.type_symbol 175s Target id: _refln.a_meas 175s Target id: _space_group_symop.t 175s Target id: _atom_sites_cartn_transform.mat_12 175s Target id: _diffrn_standard_refln.hkl 175s Found explicit loop category alias: d for diffrn_standard_refln 175s Target id: _atom_site.site_symmetry_multiplicity 175s Found explicit loop category alias: a for atom_site 175s Target id: _reflns.limit_max 175s Found explicit loop category alias: t for reflns 175s Target id: _diffrn_reflns.limit_max 175s Found explicit loop category alias: t for diffrn_reflns 175s Target id: _atom_site.tensor_beta 175s Found explicit loop category alias: a for atom_site 175s Target id: _refine_diff.density_max 175s Target id: _refln.d_spacing 175s Target id: atom_type 175s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 175s typelist = list() 175s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 175s print('names in cat = %s' % repr(__pyallitems)) 175s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 175s print('names in cat -> %s' % repr(__pycitems)) 175s if len(__pycitems)==0: 175s __pydummy = ciffile['_atom_site.label'] 175s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 175s print('After category creation, names in cat ->' + repr(__pycitems)) 175s 175s __loop_range1 = range(len(ciffile[__pycitems[0]])) 175s for __pi1 in __loop_range1: 175s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 175s if type not in typelist: 175s typelist = drel_runtime.aug_append(typelist,type) 175s 175s 175s 175s for type in copy(typelist): 175s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 175s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 175s 175s 175s 175s Target id: geom_bond 175s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 175s dmin = ciffile['_geom.bond_distance_min'] 175s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 175s print('names in cat = %s' % repr(__pyallitems)) 175s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 175s print('names in cat -> %s' % repr(__pycitems)) 175s if len(__pycitems)==0: 175s __pydummy = ciffile['_model_site.label'] 175s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 175s print('After category creation, names in cat ->' + repr(__pycitems)) 175s 175s __loop_range1 = range(len(ciffile[__pycitems[0]])) 175s for i in __loop_range1: 175s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 175s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 175s print('names in cat = %s' % repr(__pyallitems)) 175s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 175s print('names in cat -> %s' % repr(__pycitems)) 175s if len(__pycitems)==0: 175s __pydummy = ciffile['_model_site.label'] 175s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 175s print('After category creation, names in cat ->' + repr(__pycitems)) 175s 175s __loop_range2 = range(len(ciffile[__pycitems[0]])) 175s for j in __loop_range2: 175s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 175s continue 175s 175s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 175s 175s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 175s continue 175s 175s 175s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 175s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 175s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 175s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 175s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 175s 175s 175s 175s 175s 175s 175s Target id: _geom_hbond.distance_da 175s Found explicit loop category alias: g for geom_hbond 175s Found category used as item tag: subscribing 175s Set sub_subject to atom_site 175s Found category used as item tag: subscribing 175s Set sub_subject to atom_site 175s Target id: _exptl_crystal_face.hkl 175s Found explicit loop category alias: f for exptl_crystal_face 175s Target id: _space_group_symop.r 175s Target id: _cell.metric_tensor 175s Found explicit loop category alias: c for cell 175s Target id: _space_group_symop.seitz_matrix 175s Target id: _atom_sites_cartn_transform.mat_22 175s Target id: geom_angle 175s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 175s dmin = ciffile['_geom.bond_distance_min'] 175s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 175s print('names in cat = %s' % repr(__pyallitems)) 175s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 175s print('names in cat -> %s' % repr(__pycitems)) 175s if len(__pycitems)==0: 175s __pydummy = ciffile['_model_site.label'] 175s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 175s print('After category creation, names in cat ->' + repr(__pycitems)) 175s 175s __loop_range1 = range(len(ciffile[__pycitems[0]])) 175s for i in __loop_range1: 175s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 175s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 175s print('names in cat = %s' % repr(__pyallitems)) 175s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 175s print('names in cat -> %s' % repr(__pycitems)) 175s if len(__pycitems)==0: 175s __pydummy = ciffile['_model_site.label'] 175s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 175s print('After category creation, names in cat ->' + repr(__pycitems)) 175s 175s __loop_range2 = range(len(ciffile[__pycitems[0]])) 175s for j in __loop_range2: 175s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 175s continue 175s 175s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 175s 175s d1 = numpy.linalg.norm( v1) 175s 175s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 175s continue 175s 175s 175s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 175s 175s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 175s print('names in cat = %s' % repr(__pyallitems)) 175s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 175s print('names in cat -> %s' % repr(__pycitems)) 175s if len(__pycitems)==0: 175s __pydummy = ciffile['_model_site.label'] 175s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 175s print('After category creation, names in cat ->' + repr(__pycitems)) 175s 175s __loop_range3 = range(len(ciffile[__pycitems[0]])) 175s __loop_range3 = [a for a in __loop_range3 if a > j] 175s for k in __loop_range3: 175s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 175s continue 175s 175s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 175s 175s d2 = numpy.linalg.norm( v2) 175s 175s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 175s continue 175s 175s 175s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 175s 175s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 175s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 175s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 175s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 175s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 175s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 175s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 175s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 175s 175s 175s 175s 175s 175s 175s 175s 175s Target id: _refln.form_factor_table 175s Found explicit loop category alias: r for refln 175s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 175s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 175s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 175s Keyed packet: ['Evaluation', "\n Function 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 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 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 WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 177s def SeitzFromJones (j,ciffile): 177s joneschrs = "123456xyz/,+- " 177s 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') 177s 177s axis = 0 177s 177s sign = 1 177s 177s inum = 0 177s 177s for i in range(0,numpy.subtract(len( j),1)+1,1): 177s c = j[i] 177s if c not in joneschrs: 177s print( 'illegal char in symmetry xyz') 177s 177s 177s if c==' ': 177s continue 177s 177s 177s if c==',': 177s axis = drel_runtime.aug_add(axis,1) 177s inum = 0 177s 177s sign = 1 177s 177s 177s elif c=='+': 177s sign = drel_runtime.drel_dot(+1,1) 177s 177s elif c=='-': 177s sign = drel_runtime.drel_dot(-1,1) 177s 177s elif c=='x': 177s s[axis,0] = sign 177s 177s elif c=='y': 177s s[axis,1] = sign 177s 177s elif c=='z': 177s s[axis,2] = sign 177s 177s else: 177s if inum==0: 177s m = int( c) 177s 177s if inum==1 and c!='/': 177s print( 'illegal num in symmetry xyz') 177s 177s 177s if inum==2: 177s n = int( c) 177s if n==5: 177s print( 'illegal translation in symmetry xyz') 177s 177s 177s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 177s 177s sign = 1 177s 177s 177s 177s inum = drel_runtime.aug_add(inum,1) 177s 177s 177s 177s 177s 177s SeitzFromJones = s 177s 177s 177s return SeitzFromJones 177s 177s Set sub_subject to space_group_symop 177s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 177s def SymEquiv (c,x,ciffile): 177s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 177s 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)) 177s 177s 177s return SymEquiv 177s 177s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 177s def Symop (n,t,ciffile): 177s d = drel_runtime.drel_add(t,5) 177s 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])) 177s 177s 177s return Symop 177s 177s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 177s def SymKey (s,ciffile): 177s if s=='.': 177s n = 1 177s 177s else: 177s n = int( s[0]) 177s 177s SymKey = n 177s 177s 177s return SymKey 177s 177s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 177s def AtomType (s,ciffile): 177s m = len( s) 177s n = 1 177s 177s if m>1 and s[1] not in '0123456789': 177s n = 2 177s 177s 177s if m>2 and s[2] in '+-': 177s n = 3 177s 177s 177s if m>3 and s[3] in '+-': 177s n = 4 177s 177s 177s AtomType = s[0:n] 177s 177s 177s return AtomType 177s 177s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 177s def SymLat (s,ciffile): 177s if s[0]==' ': 177s v = StarList([5,5,5]) 177s 177s else: 177s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 177s 177s SymLat = numpy.subtract(v,5) 177s 177s 177s return SymLat 177s 177s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 177s def Closest (v,w,ciffile): 177s d = numpy.subtract(v,w) 177s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 177s 177s Closest = list( [drel_runtime.drel_add(v,t),t]) 177s 177s 177s return Closest 177s 177s CIF_CORE3.0.06 is a DDLm dictionary 177s Import mode All applied to following frames 177s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 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.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 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.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 177s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 177s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 177s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 177s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 177s Doing full dictionary initialisation 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: _cell.vector_b 177s Target id: _cell_measurement_refln.hkl 177s Found explicit loop category alias: c for cell_measurement_refln 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.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 177s print('names in cat = %s' % repr(__pyallitems)) 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('names in cat -> %s' % repr(__pycitems)) 177s if len(__pycitems)==0: 177s __pydummy = ciffile['_atom_site.label'] 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('After category creation, names in cat ->' + repr(__pycitems)) 177s 177s __loop_range1 = range(len(ciffile[__pycitems[0]])) 177s for __pi1 in __loop_range1: 177s 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.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 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", '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 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 File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 177s r = errorfunc(token) 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: _space_group_symop.rt 177s Target id: _atom_sites_fract_transform.vector 177s Found explicit loop category alias: t for atom_sites_fract_transform 177s Target id: _refln.intensity_calc 177s Target id: _atom_type_scat.dispersion_imag 177s Found explicit loop category alias: q for atom_type_scat 177s Target id: _refln.a_calc 177s Target id: _atom_type.number_in_cell 177s Found explicit loop category alias: t for atom_type 177s Target id: _atom_type_scat.cromer_mann_coeffs 177s Found explicit loop category alias: t for atom_type_scat 177s Target id: _cell.reciprocal_length_b 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: _cell.reciprocal_angle_beta 177s Found explicit loop category alias: c for cell 177s Target id: _cell.reciprocal_length_a 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: _exptl_crystal.f_000 177s Target id: _cell.reciprocal_angle_gamma 177s Found explicit loop category alias: c for cell 177s Target id: _refln.sin_theta_over_lambda 177s Found explicit loop category alias: r for refln 177s Target id: _diffrn_orient_refln.hkl 177s Found explicit loop category alias: a for diffrn_orient_refln 177s Target id: _cell.reciprocal_vector_c 177s Found explicit loop category alias: c for cell 177s Target id: _space_group.crystal_system 177s Target id: _atom_sites_fract_transform.matrix 177s Found explicit loop category alias: a for atom_sites_fract_transform 177s Target id: geom_contact 177s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 177s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 177s print('names in cat = %s' % repr(__pyallitems)) 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('names in cat -> %s' % repr(__pycitems)) 177s if len(__pycitems)==0: 177s __pydummy = ciffile['_model_site.label'] 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('After category creation, names in cat ->' + repr(__pycitems)) 177s 177s __loop_range1 = range(len(ciffile[__pycitems[0]])) 177s for __pi1 in __loop_range1: 177s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 177s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 177s 177s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 177s print('names in cat = %s' % repr(__pyallitems)) 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('names in cat -> %s' % repr(__pycitems)) 177s if len(__pycitems)==0: 177s __pydummy = ciffile['_model_site.label'] 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('After category creation, names in cat ->' + repr(__pycitems)) 177s 177s __loop_range2 = range(len(ciffile[__pycitems[0]])) 177s for __pi2 in __loop_range2: 177s if ciffile["_model_site.symop"][__pi2]!='1_555': 177s continue 177s 177s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 177s 177s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 177s 177s label = ciffile["_model_site.label"][__pi2] 177s 177s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 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: _exptl_crystal.colour 177s Target id: _cell.reciprocal_vector_a 177s Found explicit loop category alias: c for cell 177s Target id: _atom_sites_cartn_transform.mat_31 177s Target id: _refln.f_squared_meas_su 177s Target id: _cell.vector_a 177s Target id: _reflns_shell.d_res_limits 177s Found explicit loop category alias: s for reflns_shell 177s Target id: _refine_diff.density_rms 177s Target id: _atom_sites_cartn_transform.matrix 177s Target id: _atom_site_aniso.matrix_b 177s Found explicit loop category alias: a for atom_site_aniso 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: _refln.f_meas 177s Target id: _refln.hkl 177s Found explicit loop category alias: r for refln 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: _refine_ls.f_calc_precision 177s Target id: _diffrn_refln.hkl 177s Found explicit loop category alias: a for diffrn_refln 177s Target id: _space_group.multiplicity 177s Target id: _atom_type.key 177s Target id: _atom_sites_cartn_transform.mat_33 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: _refln.f_squared_calc 177s Target id: _atom_site_aniso.matrix_u 177s Found explicit loop category alias: a for atom_site_aniso 177s Target id: _atom_site.cartn_xyz 177s Found explicit loop category alias: a for atom_site 177s Target id: _atom_site_aniso.type_symbol 177s Target id: _refln.f_calc 177s Target id: _refine_ls.r_factor_all 177s Target id: _atom_sites_cartn_transform.mat_21 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: _cell.atomic_mass 177s Target id: _geom_bond.distance 177s Found explicit loop category alias: b for geom_bond 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_site 177s Target id: _atom_sites_cartn_transform.mat_13 177s Target id: _atom_sites_cartn_transform.vector 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: _model_site.type_symbol 177s Target id: _atom_site.fract_xyz 177s Found explicit loop category alias: a for atom_site 177s Target id: _cell.reciprocal_metric_tensor 177s Found explicit loop category alias: c for cell 177s Target id: _refln.phase_calc 177s Target id: _cell.orthogonal_matrix 177s Found explicit loop category alias: c for cell 177s Target id: _diffrn_reflns_transf_matrix.tij 177s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 177s Target id: _refine_diff.density_min 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: _atom_type_scat.hi_ang_fox_coeffs 177s Found explicit loop category alias: t for atom_type_scat 177s Target id: _space_group_symop.id 177s Target id: _atom_site.type_symbol 177s Target id: _refln.a_meas 177s Target id: _space_group_symop.t 177s Target id: _atom_sites_cartn_transform.mat_12 177s Target id: _diffrn_standard_refln.hkl 177s Found explicit loop category alias: d for diffrn_standard_refln 177s Target id: _atom_site.site_symmetry_multiplicity 177s Found explicit loop category alias: a for atom_site 177s Target id: _reflns.limit_max 177s Found explicit loop category alias: t for reflns 177s Target id: _diffrn_reflns.limit_max 177s Found explicit loop category alias: t for diffrn_reflns 177s Target id: _atom_site.tensor_beta 177s Found explicit loop category alias: a for atom_site 177s Target id: _refine_diff.density_max 177s Target id: _refln.d_spacing 177s Target id: atom_type 177s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 177s typelist = list() 177s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 177s print('names in cat = %s' % repr(__pyallitems)) 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('names in cat -> %s' % repr(__pycitems)) 177s if len(__pycitems)==0: 177s __pydummy = ciffile['_atom_site.label'] 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('After category creation, names in cat ->' + repr(__pycitems)) 177s 177s __loop_range1 = range(len(ciffile[__pycitems[0]])) 177s for __pi1 in __loop_range1: 177s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 177s if type not in typelist: 177s typelist = drel_runtime.aug_append(typelist,type) 177s 177s 177s 177s for type in copy(typelist): 177s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 177s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 177s 177s 177s 177s Target id: 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 177s print('names in cat = %s' % repr(__pyallitems)) 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('names in cat -> %s' % repr(__pycitems)) 177s if len(__pycitems)==0: 177s __pydummy = ciffile['_model_site.label'] 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('After category creation, names in cat ->' + repr(__pycitems)) 177s 177s __loop_range1 = range(len(ciffile[__pycitems[0]])) 177s for 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 177s print('names in cat = %s' % repr(__pyallitems)) 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('names in cat -> %s' % repr(__pycitems)) 177s if len(__pycitems)==0: 177s __pydummy = ciffile['_model_site.label'] 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('After category creation, names in cat ->' + repr(__pycitems)) 177s 177s __loop_range2 = range(len(ciffile[__pycitems[0]])) 177s for 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: _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: _exptl_crystal_face.hkl 177s Found explicit loop category alias: f for exptl_crystal_face 177s Target id: _space_group_symop.r 177s Target id: _cell.metric_tensor 177s Found explicit loop category alias: c for cell 177s Target id: _space_group_symop.seitz_matrix 177s Target id: _atom_sites_cartn_transform.mat_22 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 177s print('names in cat = %s' % repr(__pyallitems)) 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('names in cat -> %s' % repr(__pycitems)) 177s if len(__pycitems)==0: 177s __pydummy = ciffile['_model_site.label'] 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('After category creation, names in cat ->' + repr(__pycitems)) 177s 177s __loop_range1 = range(len(ciffile[__pycitems[0]])) 177s for 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 177s print('names in cat = %s' % repr(__pyallitems)) 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('names in cat -> %s' % repr(__pycitems)) 177s if len(__pycitems)==0: 177s __pydummy = ciffile['_model_site.label'] 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('After category creation, names in cat ->' + repr(__pycitems)) 177s 177s __loop_range2 = range(len(ciffile[__pycitems[0]])) 177s for 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 177s print('names in cat = %s' % repr(__pyallitems)) 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('names in cat -> %s' % repr(__pycitems)) 177s if len(__pycitems)==0: 177s __pydummy = ciffile['_model_site.label'] 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('After category creation, names in cat ->' + repr(__pycitems)) 177s 177s __loop_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: _refln.form_factor_table 177s Found explicit loop category alias: r for refln 177s 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 }'] 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 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 }"] 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 }"] 179s 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 }"]. 179s 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 }"] 179s 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 }'] 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 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 '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 '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 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 '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 CIF_CORE3.0.06 is a DDLm dictionary 179s Import mode All applied to following frames 179s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 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.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 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.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 179s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 179s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 179s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 179s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 179s Doing full dictionary initialisation 179s Target id: _geom_contact.distance 179s Found explicit loop category alias: c for geom_contact 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_site 179s Target id: _cell.vector_b 179s Target id: _cell_measurement_refln.hkl 179s Found explicit loop category alias: c for cell_measurement_refln 179s Target id: model_site 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_type 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_type 179s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 179s atomlist = list() 179s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 179s print('names in cat = %s' % repr(__pyallitems)) 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('names in cat -> %s' % repr(__pycitems)) 179s if len(__pycitems)==0: 179s __pydummy = ciffile['_atom_site.label'] 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('After category creation, names in cat ->' + repr(__pycitems)) 179s 179s __loop_range1 = range(len(ciffile[__pycitems[0]])) 179s for __pi1 in __loop_range1: 179s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 179s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 179s 179s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 179s 179s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 179s 179s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 179s 179s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 179s 179s 179s molelist = list() 179s dmin = ciffile['_geom.bond_distance_min'] 179s m = 0 179s n = 0 179s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 179s if m1!=0: 179s continue 179s 179s m = drel_runtime.aug_add(m,1) 179s 179s n = drel_runtime.aug_add(n,1) 179s 179s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 179s 179s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 179s 179s while True: 179s connect = "no" 179s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 179s if m2!=m: 179s continue 179s 179s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 179s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 179s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 179s print('names in cat = %s' % repr(__pyallitems)) 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('names in cat -> %s' % repr(__pycitems)) 179s if len(__pycitems)==0: 179s __pydummy = ciffile['_space_group_symop.id'] 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('After category creation, names in cat ->' + repr(__pycitems)) 179s 179s __loop_range2 = range(len(ciffile[__pycitems[0]])) 179s for ns in __loop_range2: 179s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 179s bxyz,tran = Closest( axyz,a2,ciffile) 179s 179s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 179s 179s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 179s 179s if d>dmin and d", 'SyntaxError()') 179s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 179s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 179s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 179s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 179s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 179s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 179s tok = call_errorfunc(self.errorfunc, errtoken, self) 179s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 179s r = errorfunc(token) 179s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 179s raise SyntaxError 179s None 179s Target id: _space_group_symop.rt 179s Target id: _atom_sites_fract_transform.vector 179s Found explicit loop category alias: t for atom_sites_fract_transform 179s Target id: _refln.intensity_calc 179s Target id: _atom_type_scat.dispersion_imag 179s Found explicit loop category alias: q for atom_type_scat 179s Target id: _refln.a_calc 179s Target id: _atom_type.number_in_cell 179s Found explicit loop category alias: t for atom_type 179s Target id: _atom_type_scat.cromer_mann_coeffs 179s Found explicit loop category alias: t for atom_type_scat 179s Target id: _cell.reciprocal_length_b 179s Target id: _model_site.adp_matrix_beta 179s Found explicit loop category alias: m for model_site 179s Set sub_subject to atom_site 179s Set sub_subject to space_group_symop 179s Target id: _cell.reciprocal_angle_beta 179s Found explicit loop category alias: c for cell 179s Target id: _cell.reciprocal_length_a 179s Target id: _geom_hbond.distance_ha 179s Found explicit loop category alias: g for geom_hbond 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_site 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_site 179s Target id: _exptl_crystal.f_000 179s Target id: _cell.reciprocal_angle_gamma 179s Found explicit loop category alias: c for cell 179s Target id: _refln.sin_theta_over_lambda 179s Found explicit loop category alias: r for refln 179s Target id: _diffrn_orient_refln.hkl 179s Found explicit loop category alias: a for diffrn_orient_refln 179s Target id: _cell.reciprocal_vector_c 179s Found explicit loop category alias: c for cell 179s Target id: _space_group.crystal_system 179s Target id: _atom_sites_fract_transform.matrix 179s Found explicit loop category alias: a for atom_sites_fract_transform 179s Target id: geom_contact 179s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 179s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 179s print('names in cat = %s' % repr(__pyallitems)) 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('names in cat -> %s' % repr(__pycitems)) 179s if len(__pycitems)==0: 179s __pydummy = ciffile['_model_site.label'] 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('After category creation, names in cat ->' + repr(__pycitems)) 179s 179s __loop_range1 = range(len(ciffile[__pycitems[0]])) 179s for __pi1 in __loop_range1: 179s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 179s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 179s 179s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 179s print('names in cat = %s' % repr(__pyallitems)) 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('names in cat -> %s' % repr(__pycitems)) 179s if len(__pycitems)==0: 179s __pydummy = ciffile['_model_site.label'] 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('After category creation, names in cat ->' + repr(__pycitems)) 179s 179s __loop_range2 = range(len(ciffile[__pycitems[0]])) 179s for __pi2 in __loop_range2: 179s if ciffile["_model_site.symop"][__pi2]!='1_555': 179s continue 179s 179s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 179s 179s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 179s 179s label = ciffile["_model_site.label"][__pi2] 179s 179s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 179s print('names in cat = %s' % repr(__pyallitems)) 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('names in cat -> %s' % repr(__pycitems)) 179s if len(__pycitems)==0: 179s __pydummy = ciffile['_space_group_symop.id'] 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('After category creation, names in cat ->' + repr(__pycitems)) 179s 179s __loop_range3 = range(len(ciffile[__pycitems[0]])) 179s for ns in __loop_range3: 179s 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]) 179s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 179s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 179s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 179s tran = list( StarList([i,j,k])) 179s bxyz = drel_runtime.drel_add(axyz,tran) 179s 179s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 179s 179s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 179s 179s if dradc: 179s continue 179s 179s 179s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 179s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 179s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 179s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 179s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 179s 179s 179s 179s 179s 179s 179s 179s 179s 179s 179s 180s 180s Target id: _exptl_crystal.colour 180s Target id: _cell.reciprocal_vector_a 180s Found explicit loop category alias: c for cell 180s Target id: _atom_sites_cartn_transform.mat_31 180s Target id: _refln.f_squared_meas_su 180s Target id: _cell.vector_a 180s Target id: _reflns_shell.d_res_limits 180s Found explicit loop category alias: s for reflns_shell 180s Target id: _refine_diff.density_rms 180s Target id: _atom_sites_cartn_transform.matrix 180s Target id: _atom_site_aniso.matrix_b 180s Found explicit loop category alias: a for atom_site_aniso 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: _refln.f_meas 180s Target id: _refln.hkl 180s Found explicit loop category alias: r for refln 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: _refine_ls.f_calc_precision 180s Target id: _diffrn_refln.hkl 180s Found explicit loop category alias: a for diffrn_refln 180s Target id: _space_group.multiplicity 180s Target id: _atom_type.key 180s Target id: _atom_sites_cartn_transform.mat_33 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: _refln.f_squared_calc 180s Target id: _atom_site_aniso.matrix_u 180s Found explicit loop category alias: a for atom_site_aniso 180s Target id: _atom_site.cartn_xyz 180s Found explicit loop category alias: a for atom_site 180s Target id: _atom_site_aniso.type_symbol 180s Target id: _refln.f_calc 180s Target id: _refine_ls.r_factor_all 180s Target id: _atom_sites_cartn_transform.mat_21 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: _cell.atomic_mass 180s Target id: _geom_bond.distance 180s Found explicit loop category alias: b for geom_bond 180s Found category used as item tag: subscribing 180s Set sub_subject to atom_site 180s Target id: _atom_sites_cartn_transform.mat_13 180s Target id: _atom_sites_cartn_transform.vector 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: _model_site.type_symbol 180s Target id: _atom_site.fract_xyz 180s Found explicit loop category alias: a for atom_site 180s Target id: _cell.reciprocal_metric_tensor 180s Found explicit loop category alias: c for cell 180s Target id: _refln.phase_calc 180s Target id: _cell.orthogonal_matrix 180s Found explicit loop category alias: c for cell 180s Target id: _diffrn_reflns_transf_matrix.tij 180s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 180s Target id: _refine_diff.density_min 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: _atom_type_scat.hi_ang_fox_coeffs 180s Found explicit loop category alias: t for atom_type_scat 180s Target id: _space_group_symop.id 180s Target id: _atom_site.type_symbol 180s Target id: _refln.a_meas 180s Target id: _space_group_symop.t 180s Target id: _atom_sites_cartn_transform.mat_12 180s Target id: _diffrn_standard_refln.hkl 180s Found explicit loop category alias: d for diffrn_standard_refln 180s Target id: _atom_site.site_symmetry_multiplicity 180s Found explicit loop category alias: a for atom_site 180s Target id: _reflns.limit_max 180s Found explicit loop category alias: t for reflns 180s Target id: _diffrn_reflns.limit_max 180s Found explicit loop category alias: t for diffrn_reflns 180s Target id: _atom_site.tensor_beta 180s Found explicit loop category alias: a for atom_site 180s Target id: _refine_diff.density_max 180s Target id: _refln.d_spacing 180s Target id: atom_type 180s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 180s typelist = list() 180s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 180s print('names in cat = %s' % repr(__pyallitems)) 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('names in cat -> %s' % repr(__pycitems)) 180s if len(__pycitems)==0: 180s __pydummy = ciffile['_atom_site.label'] 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('After category creation, names in cat ->' + repr(__pycitems)) 180s 180s __loop_range1 = range(len(ciffile[__pycitems[0]])) 180s for __pi1 in __loop_range1: 180s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 180s if type not in typelist: 180s typelist = drel_runtime.aug_append(typelist,type) 180s 180s 180s 180s for type in copy(typelist): 180s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 180s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 180s 180s 180s 180s Target id: 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 180s print('names in cat = %s' % repr(__pyallitems)) 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('names in cat -> %s' % repr(__pycitems)) 180s if len(__pycitems)==0: 180s __pydummy = ciffile['_model_site.label'] 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('After category creation, names in cat ->' + repr(__pycitems)) 180s 180s __loop_range1 = range(len(ciffile[__pycitems[0]])) 180s for i in __loop_range1: 180s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 180s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 180s print('names in cat = %s' % repr(__pyallitems)) 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('names in cat -> %s' % repr(__pycitems)) 180s if len(__pycitems)==0: 180s __pydummy = ciffile['_model_site.label'] 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('After category creation, names in cat ->' + repr(__pycitems)) 180s 180s __loop_range2 = range(len(ciffile[__pycitems[0]])) 180s for j in __loop_range2: 180s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 180s continue 180s 180s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 180s 180s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 180s continue 180s 180s 180s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 180s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 180s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 180s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 180s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 180s 180s 180s 180s 180s 180s 180s Target id: _geom_hbond.distance_da 180s Found explicit loop category alias: g for geom_hbond 180s Found category used as item tag: subscribing 180s Set sub_subject to atom_site 180s Found category used as item tag: subscribing 180s Set sub_subject to atom_site 180s Target id: _exptl_crystal_face.hkl 180s Found explicit loop category alias: f for exptl_crystal_face 180s Target id: _space_group_symop.r 180s Target id: _cell.metric_tensor 180s Found explicit loop category alias: c for cell 180s Target id: _space_group_symop.seitz_matrix 180s Target id: _atom_sites_cartn_transform.mat_22 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 180s print('names in cat = %s' % repr(__pyallitems)) 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('names in cat -> %s' % repr(__pycitems)) 180s if len(__pycitems)==0: 180s __pydummy = ciffile['_model_site.label'] 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('After category creation, names in cat ->' + repr(__pycitems)) 180s 180s __loop_range1 = range(len(ciffile[__pycitems[0]])) 180s for i in __loop_range1: 180s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 180s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 180s print('names in cat = %s' % repr(__pyallitems)) 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('names in cat -> %s' % repr(__pycitems)) 180s if len(__pycitems)==0: 180s __pydummy = ciffile['_model_site.label'] 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('After category creation, names in cat ->' + repr(__pycitems)) 180s 180s __loop_range2 = range(len(ciffile[__pycitems[0]])) 180s for j in __loop_range2: 180s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 180s continue 180s 180s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 180s 180s d1 = numpy.linalg.norm( v1) 180s 180s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 180s continue 180s 180s 180s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 180s 180s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 180s print('names in cat = %s' % repr(__pyallitems)) 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('names in cat -> %s' % repr(__pycitems)) 180s if len(__pycitems)==0: 180s __pydummy = ciffile['_model_site.label'] 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('After category creation, names in cat ->' + repr(__pycitems)) 180s 180s __loop_range3 = range(len(ciffile[__pycitems[0]])) 180s __loop_range3 = [a for a in __loop_range3 if a > j] 180s for k in __loop_range3: 180s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 180s continue 180s 180s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 180s 180s d2 = numpy.linalg.norm( v2) 180s 180s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 180s continue 180s 180s 180s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 180s 180s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 180s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 180s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 180s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 180s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 180s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 180s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 180s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 180s 180s 180s 180s 180s 180s 180s 180s 180s Target id: _refln.form_factor_table 180s Found explicit loop category alias: r for refln 180s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 180s Keyed packet: ['Evaluation', '\n Function 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 Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 180s Keyed packet: ['Evaluation', "\n Function 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 }"] 181s 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 }"].s 181s 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 }"] 181s 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 }'] 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 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 '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 '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 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 '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 _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _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)'] 181s _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)'] 181s _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)'] 181s _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)'] 181s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 181s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 181s Keyed packet: ['o2', '.4009(5)', '.5162(5)', '.2290(11)', '.033(3)', 'Uiso', '1.00000'] 181s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _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)'] 181s _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)'] 181s _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)'] 181s _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)'] 181s _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)'] 181s _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 181s Keyed packet: ['o2', '.029(3)', '.031(3)', '.040(3)', '-.008(3)', '.015(2)', '-.010(2)'] 181s CIF_CORE3.0.06 is a DDLm dictionary 181s Import mode All applied to following frames 181s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 181s COM_VAL1.4.05 is a DDLm dictionary 181s Import mode All applied to following frames 181s [] 181s Loopable cats:[] 181s Expansion list:{} 181s Expansion cat/obj values: {} 181s Keys for categories{} 181s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 181s TEMPL_ATTR1.4.08 is a DDLm dictionary 181s Import mode All applied to following frames 181s [] 181s Loopable cats:[] 181s Expansion list:{} 181s Expansion cat/obj values: {} 181s Keys for categories{} 181s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 181s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 181s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 181s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 182s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 182s Doing full dictionary initialisation 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: _cell.vector_b 182s Target id: _cell_measurement_refln.hkl 182s Found explicit loop category alias: c for cell_measurement_refln 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.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 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.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 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", '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 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 File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 182s r = errorfunc(token) 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: _space_group_symop.rt 182s Target id: _atom_sites_fract_transform.vector 182s Found explicit loop category alias: t for atom_sites_fract_transform 182s Target id: _refln.intensity_calc 182s Target id: _atom_type_scat.dispersion_imag 182s Found explicit loop category alias: q for atom_type_scat 182s Target id: _refln.a_calc 182s Target id: _atom_type.number_in_cell 182s Found explicit loop category alias: t for atom_type 182s Target id: _atom_type_scat.cromer_mann_coeffs 182s Found explicit loop category alias: t for atom_type_scat 182s Target id: _cell.reciprocal_length_b 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: _cell.reciprocal_angle_beta 182s Found explicit loop category alias: c for cell 182s Target id: _cell.reciprocal_length_a 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: _exptl_crystal.f_000 182s Target id: _cell.reciprocal_angle_gamma 182s Found explicit loop category alias: c for cell 182s Target id: _refln.sin_theta_over_lambda 182s Found explicit loop category alias: r for refln 182s Target id: _diffrn_orient_refln.hkl 182s Found explicit loop category alias: a for diffrn_orient_refln 182s Target id: _cell.reciprocal_vector_c 182s Found explicit loop category alias: c for cell 182s Target id: _space_group.crystal_system 182s Target id: _atom_sites_fract_transform.matrix 182s Found explicit loop category alias: a for atom_sites_fract_transform 182s Target id: geom_contact 182s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 182s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 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: _exptl_crystal.colour 182s Target id: _cell.reciprocal_vector_a 182s Found explicit loop category alias: c for cell 182s Target id: _atom_sites_cartn_transform.mat_31 182s Target id: _refln.f_squared_meas_su 182s Target id: _cell.vector_a 182s Target id: _reflns_shell.d_res_limits 182s Found explicit loop category alias: s for reflns_shell 182s Target id: _refine_diff.density_rms 182s Target id: _atom_sites_cartn_transform.matrix 182s Target id: _atom_site_aniso.matrix_b 182s Found explicit loop category alias: a for atom_site_aniso 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: _refln.f_meas 182s Target id: _refln.hkl 182s Found explicit loop category alias: r for refln 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: _refine_ls.f_calc_precision 182s Target id: _diffrn_refln.hkl 182s Found explicit loop category alias: a for diffrn_refln 182s Target id: _space_group.multiplicity 182s Target id: _atom_type.key 182s Target id: _atom_sites_cartn_transform.mat_33 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: _refln.f_squared_calc 182s Target id: _atom_site_aniso.matrix_u 182s Found explicit loop category alias: a for atom_site_aniso 182s Target id: _atom_site.cartn_xyz 182s Found explicit loop category alias: a for atom_site 182s Target id: _atom_site_aniso.type_symbol 182s Target id: _refln.f_calc 182s Target id: _refine_ls.r_factor_all 182s Target id: _atom_sites_cartn_transform.mat_21 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: _cell.atomic_mass 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: _atom_sites_cartn_transform.mat_13 182s Target id: _atom_sites_cartn_transform.vector 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: _model_site.type_symbol 182s Target id: _atom_site.fract_xyz 182s Found explicit loop category alias: a for atom_site 182s Target id: _cell.reciprocal_metric_tensor 182s Found explicit loop category alias: c for cell 182s Target id: _refln.phase_calc 182s Target id: _cell.orthogonal_matrix 182s Found explicit loop category alias: c for cell 182s Target id: _diffrn_reflns_transf_matrix.tij 182s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 182s Target id: _refine_diff.density_min 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: _atom_type_scat.hi_ang_fox_coeffs 182s Found explicit loop category alias: t for atom_type_scat 182s Target id: _space_group_symop.id 182s Target id: _atom_site.type_symbol 182s Target id: _refln.a_meas 182s Target id: _space_group_symop.t 182s Target id: _atom_sites_cartn_transform.mat_12 182s Target id: _diffrn_standard_refln.hkl 182s Found explicit loop category alias: d for diffrn_standard_refln 182s Target id: _atom_site.site_symmetry_multiplicity 182s Found explicit loop category alias: a for atom_site 182s Target id: _reflns.limit_max 182s Found explicit loop category alias: t for reflns 182s Target id: _diffrn_reflns.limit_max 182s Found explicit loop category alias: t for diffrn_reflns 182s Target id: _atom_site.tensor_beta 182s Found explicit loop category alias: a for atom_site 182s Target id: _refine_diff.density_max 182s Target id: _refln.d_spacing 182s Target id: atom_type 182s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 182s typelist = list() 182s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 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 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: 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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: _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: _exptl_crystal_face.hkl 182s Found explicit loop category alias: f for exptl_crystal_face 182s Target id: _space_group_symop.r 182s Target id: _cell.metric_tensor 182s Found explicit loop category alias: c for cell 182s Target id: _space_group_symop.seitz_matrix 182s Target id: _atom_sites_cartn_transform.mat_22 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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: _refln.form_factor_table 182s Found explicit loop category alias: r for refln 182s 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 }'] 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 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 }"] 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 }"] 183s 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 }"]. 183s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 183s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 183s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 183s def SeitzFromJones (j,ciffile): 183s joneschrs = "123456xyz/,+- " 183s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 183s 183s axis = 0 183s 183s sign = 1 183s 183s inum = 0 183s 183s for i in range(0,numpy.subtract(len( j),1)+1,1): 183s c = j[i] 183s if c not in joneschrs: 183s print( 'illegal char in symmetry xyz') 183s 183s 183s if c==' ': 183s continue 183s 183s 183s if c==',': 183s axis = drel_runtime.aug_add(axis,1) 183s inum = 0 183s 183s sign = 1 183s 183s 183s elif c=='+': 183s sign = drel_runtime.drel_dot(+1,1) 183s 183s elif c=='-': 183s sign = drel_runtime.drel_dot(-1,1) 183s 183s elif c=='x': 183s s[axis,0] = sign 183s 183s elif c=='y': 183s s[axis,1] = sign 183s 183s elif c=='z': 183s s[axis,2] = sign 183s 183s else: 183s if inum==0: 183s m = int( c) 183s 183s if inum==1 and c!='/': 183s print( 'illegal num in symmetry xyz') 183s 183s 183s if inum==2: 183s n = int( c) 183s if n==5: 183s print( 'illegal translation in symmetry xyz') 183s 183s 183s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 183s 183s sign = 1 183s 183s 183s 183s inum = drel_runtime.aug_add(inum,1) 183s 183s 183s 183s 183s 183s SeitzFromJones = s 183s 183s 183s return SeitzFromJones 183s 183s Set sub_subject to space_group_symop 183s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 183s def SymEquiv (c,x,ciffile): 183s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 183s 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)) 183s 183s 183s return SymEquiv 183s 183s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 183s def Symop (n,t,ciffile): 183s d = drel_runtime.drel_add(t,5) 183s 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])) 183s 183s 183s return Symop 183s 183s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 183s def SymKey (s,ciffile): 183s if s=='.': 183s n = 1 183s 183s else: 183s n = int( s[0]) 183s 183s SymKey = n 183s 183s 183s return SymKey 183s 183s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 183s def AtomType (s,ciffile): 183s m = len( s) 183s n = 1 183s 183s if m>1 and s[1] not in '0123456789': 183s n = 2 183s 183s 183s if m>2 and s[2] in '+-': 183s n = 3 183s 183s 183s if m>3 and s[3] in '+-': 183s n = 4 183s 183s 183s AtomType = s[0:n] 183s 183s 183s return AtomType 183s 183s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 183s def SymLat (s,ciffile): 183s if s[0]==' ': 183s v = StarList([5,5,5]) 183s 183s else: 183s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 183s 183s SymLat = numpy.subtract(v,5) 183s 183s 183s return SymLat 183s 183s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 183s def Closest (v,w,ciffile): 183s d = numpy.subtract(v,w) 183s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 183s 183s Closest = list( [drel_runtime.drel_add(v,t),t]) 183s 183s 183s return Closest 183s 183s All recursive calls will set allow_defaults to False 183s Recursion watch: call stack: ['_atom_type.radius_bond'] 183s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 183s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 183s All recursive calls will set allow_defaults to True 183s Recursion watch: call stack: ['_atom_type.radius_bond'] 183s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 183s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 183s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 183s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.oxidation_number', '_atom_type.atomic_mass'] 183s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 183s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 183s Turning [0.74, 0.77, 0.37] into string 183s 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']} 183s Set _atom_type.radius_bond to derived value [0.74, 0.77, 0.37] 183s CIF_CORE3.0.06 is a DDLm dictionary 183s Import mode All applied to following frames 183s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 183s COM_VAL1.4.05 is a DDLm dictionary 183s Import mode All applied to following frames 183s [] 183s Loopable cats:[] 183s Expansion list:{} 183s Expansion cat/obj values: {} 183s Keys for categories{} 183s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 183s TEMPL_ATTR1.4.08 is a DDLm dictionary 183s Import mode All applied to following frames 183s [] 183s Loopable cats:[] 183s Expansion list:{} 183s Expansion cat/obj values: {} 183s Keys for categories{} 183s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 183s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 183s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 183s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 184s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 184s Doing full dictionary initialisation 184s Target id: _geom_contact.distance 184s Found explicit loop category alias: c for geom_contact 184s Found category used as item tag: subscribing 184s Set sub_subject to atom_site 184s Target id: _cell.vector_b 184s Target id: _cell_measurement_refln.hkl 184s Found explicit loop category alias: c for cell_measurement_refln 184s Target id: model_site 184s Found category used as item tag: subscribing 184s Set sub_subject to atom_type 184s Found category used as item tag: subscribing 184s Set sub_subject to atom_type 184s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 184s atomlist = list() 184s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 184s print('names in cat = %s' % repr(__pyallitems)) 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('names in cat -> %s' % repr(__pycitems)) 184s if len(__pycitems)==0: 184s __pydummy = ciffile['_atom_site.label'] 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('After category creation, names in cat ->' + repr(__pycitems)) 184s 184s __loop_range1 = range(len(ciffile[__pycitems[0]])) 184s for __pi1 in __loop_range1: 184s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 184s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 184s 184s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 184s 184s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 184s 184s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 184s 184s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 184s 184s 184s molelist = list() 184s dmin = ciffile['_geom.bond_distance_min'] 184s m = 0 184s n = 0 184s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 184s if m1!=0: 184s continue 184s 184s m = drel_runtime.aug_add(m,1) 184s 184s n = drel_runtime.aug_add(n,1) 184s 184s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 184s 184s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 184s 184s while True: 184s connect = "no" 184s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 184s if m2!=m: 184s continue 184s 184s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 184s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 184s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 184s print('names in cat = %s' % repr(__pyallitems)) 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('names in cat -> %s' % repr(__pycitems)) 184s if len(__pycitems)==0: 184s __pydummy = ciffile['_space_group_symop.id'] 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('After category creation, names in cat ->' + repr(__pycitems)) 184s 184s __loop_range2 = range(len(ciffile[__pycitems[0]])) 184s for ns in __loop_range2: 184s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 184s bxyz,tran = Closest( axyz,a2,ciffile) 184s 184s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 184s 184s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 184s 184s if d>dmin and d", 'SyntaxError()') 184s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 184s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 184s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 184s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 184s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 184s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 184s tok = call_errorfunc(self.errorfunc, errtoken, self) 184s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 184s r = errorfunc(token) 184s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 184s raise SyntaxError 184s None 184s Target id: _space_group_symop.rt 184s Target id: _atom_sites_fract_transform.vector 184s Found explicit loop category alias: t for atom_sites_fract_transform 184s Target id: _refln.intensity_calc 184s Target id: _atom_type_scat.dispersion_imag 184s Found explicit loop category alias: q for atom_type_scat 184s Target id: _refln.a_calc 184s Target id: _atom_type.number_in_cell 184s Found explicit loop category alias: t for atom_type 184s Target id: _atom_type_scat.cromer_mann_coeffs 184s Found explicit loop category alias: t for atom_type_scat 184s Target id: _cell.reciprocal_length_b 184s Target id: _model_site.adp_matrix_beta 184s Found explicit loop category alias: m for model_site 184s Set sub_subject to atom_site 184s Set sub_subject to space_group_symop 184s Target id: _cell.reciprocal_angle_beta 184s Found explicit loop category alias: c for cell 184s Target id: _cell.reciprocal_length_a 184s Target id: _geom_hbond.distance_ha 184s Found explicit loop category alias: g for geom_hbond 184s Found category used as item tag: subscribing 184s Set sub_subject to atom_site 184s Found category used as item tag: subscribing 184s Set sub_subject to atom_site 184s Target id: _exptl_crystal.f_000 184s Target id: _cell.reciprocal_angle_gamma 184s Found explicit loop category alias: c for cell 184s Target id: _refln.sin_theta_over_lambda 184s Found explicit loop category alias: r for refln 184s Target id: _diffrn_orient_refln.hkl 184s Found explicit loop category alias: a for diffrn_orient_refln 184s Target id: _cell.reciprocal_vector_c 184s Found explicit loop category alias: c for cell 184s Target id: _space_group.crystal_system 184s Target id: _atom_sites_fract_transform.matrix 184s Found explicit loop category alias: a for atom_sites_fract_transform 184s Target id: geom_contact 184s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 184s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 184s print('names in cat = %s' % repr(__pyallitems)) 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('names in cat -> %s' % repr(__pycitems)) 184s if len(__pycitems)==0: 184s __pydummy = ciffile['_model_site.label'] 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('After category creation, names in cat ->' + repr(__pycitems)) 184s 184s __loop_range1 = range(len(ciffile[__pycitems[0]])) 184s for __pi1 in __loop_range1: 184s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 184s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 184s 184s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 184s print('names in cat = %s' % repr(__pyallitems)) 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('names in cat -> %s' % repr(__pycitems)) 184s if len(__pycitems)==0: 184s __pydummy = ciffile['_model_site.label'] 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('After category creation, names in cat ->' + repr(__pycitems)) 184s 184s __loop_range2 = range(len(ciffile[__pycitems[0]])) 184s for __pi2 in __loop_range2: 184s if ciffile["_model_site.symop"][__pi2]!='1_555': 184s continue 184s 184s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 184s 184s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 184s 184s label = ciffile["_model_site.label"][__pi2] 184s 184s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 184s print('names in cat = %s' % repr(__pyallitems)) 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('names in cat -> %s' % repr(__pycitems)) 184s if len(__pycitems)==0: 184s __pydummy = ciffile['_space_group_symop.id'] 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('After category creation, names in cat ->' + repr(__pycitems)) 184s 184s __loop_range3 = range(len(ciffile[__pycitems[0]])) 184s for ns in __loop_range3: 184s 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]) 184s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 184s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 184s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 184s tran = list( StarList([i,j,k])) 184s bxyz = drel_runtime.drel_add(axyz,tran) 184s 184s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 184s 184s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 184s 184s if dradc: 184s continue 184s 184s 184s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 184s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 184s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 184s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 184s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 184s 184s 184s 184s 184s 184s 184s 184s 184s 184s 184s 184s 184s Target id: _exptl_crystal.colour 184s Target id: _cell.reciprocal_vector_a 184s Found explicit loop category alias: c for cell 184s Target id: _atom_sites_cartn_transform.mat_31 184s Target id: _refln.f_squared_meas_su 184s Target id: _cell.vector_a 184s Target id: _reflns_shell.d_res_limits 184s Found explicit loop category alias: s for reflns_shell 184s Target id: _refine_diff.density_rms 184s Target id: _atom_sites_cartn_transform.matrix 184s Target id: _atom_site_aniso.matrix_b 184s Found explicit loop category alias: a for atom_site_aniso 184s Target id: _geom_angle.value 184s Found explicit loop category alias: a for geom_angle 184s Found category used as item tag: subscribing 184s Set sub_subject to atom_site 184s Target id: _refln.f_meas 184s Target id: _refln.hkl 184s Found explicit loop category alias: r for refln 184s Target id: _refln.f_complex 184s Found explicit loop category alias: r for refln 184s Found category used as item tag: subscribing 184s Set sub_subject to atom_type_scat 184s Target id: _refine_ls.f_calc_precision 184s Target id: _diffrn_refln.hkl 184s Found explicit loop category alias: a for diffrn_refln 184s Target id: _space_group.multiplicity 184s Target id: _atom_type.key 184s Target id: _atom_sites_cartn_transform.mat_33 184s Target id: _model_site.fract_xyz 184s Found explicit loop category alias: m for model_site 184s Found category used as item tag: subscribing 184s Set sub_subject to atom_site 184s Target id: _refln.f_squared_calc 184s Target id: _atom_site_aniso.matrix_u 184s Found explicit loop category alias: a for atom_site_aniso 184s Target id: _atom_site.cartn_xyz 184s Found explicit loop category alias: a for atom_site 184s Target id: _atom_site_aniso.type_symbol 184s Target id: _refln.f_calc 184s Target id: _refine_ls.r_factor_all 184s Target id: _atom_sites_cartn_transform.mat_21 184s Target id: _model_site.radius_contact 184s Found explicit loop category alias: m for model_site 184s Found category used as item tag: subscribing 184s Set sub_subject to atom_type 184s Target id: _cell.atomic_mass 184s Target id: _geom_bond.distance 184s Found explicit loop category alias: b for geom_bond 184s Found category used as item tag: subscribing 184s Set sub_subject to atom_site 184s Target id: _atom_sites_cartn_transform.mat_13 184s Target id: _atom_sites_cartn_transform.vector 184s Target id: _geom_hbond.angle_dha 184s Found explicit loop category alias: a for geom_hbond 184s Found category used as item tag: subscribing 184s Set sub_subject to atom_site 184s Target id: _model_site.type_symbol 184s Target id: _atom_site.fract_xyz 184s Found explicit loop category alias: a for atom_site 184s Target id: _cell.reciprocal_metric_tensor 184s Found explicit loop category alias: c for cell 184s Target id: _refln.phase_calc 184s Target id: _cell.orthogonal_matrix 184s Found explicit loop category alias: c for cell 184s Target id: _diffrn_reflns_transf_matrix.tij 184s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 184s Target id: _refine_diff.density_min 184s Target id: _model_site.radius_bond 184s Found explicit loop category alias: m for model_site 184s Found category used as item tag: subscribing 184s Set sub_subject to atom_type 184s Target id: _atom_type_scat.hi_ang_fox_coeffs 184s Found explicit loop category alias: t for atom_type_scat 184s Target id: _space_group_symop.id 184s Target id: _atom_site.type_symbol 184s Target id: _refln.a_meas 184s Target id: _space_group_symop.t 184s Target id: _atom_sites_cartn_transform.mat_12 184s Target id: _diffrn_standard_refln.hkl 184s Found explicit loop category alias: d for diffrn_standard_refln 184s Target id: _atom_site.site_symmetry_multiplicity 184s Found explicit loop category alias: a for atom_site 184s Target id: _reflns.limit_max 184s Found explicit loop category alias: t for reflns 184s Target id: _diffrn_reflns.limit_max 184s Found explicit loop category alias: t for diffrn_reflns 184s Target id: _atom_site.tensor_beta 184s Found explicit loop category alias: a for atom_site 184s Target id: _refine_diff.density_max 184s Target id: _refln.d_spacing 184s Target id: atom_type 184s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 184s typelist = list() 184s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 184s print('names in cat = %s' % repr(__pyallitems)) 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('names in cat -> %s' % repr(__pycitems)) 184s if len(__pycitems)==0: 184s __pydummy = ciffile['_atom_site.label'] 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('After category creation, names in cat ->' + repr(__pycitems)) 184s 184s __loop_range1 = range(len(ciffile[__pycitems[0]])) 184s for __pi1 in __loop_range1: 184s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 184s if type not in typelist: 184s typelist = drel_runtime.aug_append(typelist,type) 184s 184s 184s 184s for type in copy(typelist): 184s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 184s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 184s 184s 184s 184s Target id: geom_bond 184s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 184s dmin = ciffile['_geom.bond_distance_min'] 184s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 184s print('names in cat = %s' % repr(__pyallitems)) 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('names in cat -> %s' % repr(__pycitems)) 184s if len(__pycitems)==0: 184s __pydummy = ciffile['_model_site.label'] 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('After category creation, names in cat ->' + repr(__pycitems)) 184s 184s __loop_range1 = range(len(ciffile[__pycitems[0]])) 184s for i in __loop_range1: 184s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 184s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 184s print('names in cat = %s' % repr(__pyallitems)) 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('names in cat -> %s' % repr(__pycitems)) 184s if len(__pycitems)==0: 184s __pydummy = ciffile['_model_site.label'] 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('After category creation, names in cat ->' + repr(__pycitems)) 184s 184s __loop_range2 = range(len(ciffile[__pycitems[0]])) 184s for j in __loop_range2: 184s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 184s continue 184s 184s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 184s 184s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 184s continue 184s 184s 184s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 184s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 184s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 184s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 184s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 184s 184s 184s 184s 184s 184s 184s Target id: _geom_hbond.distance_da 184s Found explicit loop category alias: g for geom_hbond 184s Found category used as item tag: subscribing 184s Set sub_subject to atom_site 184s Found category used as item tag: subscribing 184s Set sub_subject to atom_site 184s Target id: _exptl_crystal_face.hkl 184s Found explicit loop category alias: f for exptl_crystal_face 184s Target id: _space_group_symop.r 184s Target id: _cell.metric_tensor 184s Found explicit loop category alias: c for cell 184s Target id: _space_group_symop.seitz_matrix 184s Target id: _atom_sites_cartn_transform.mat_22 184s Target id: geom_angle 184s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 184s dmin = ciffile['_geom.bond_distance_min'] 184s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 184s print('names in cat = %s' % repr(__pyallitems)) 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('names in cat -> %s' % repr(__pycitems)) 184s if len(__pycitems)==0: 184s __pydummy = ciffile['_model_site.label'] 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('After category creation, names in cat ->' + repr(__pycitems)) 184s 184s __loop_range1 = range(len(ciffile[__pycitems[0]])) 184s for i in __loop_range1: 184s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 184s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 184s print('names in cat = %s' % repr(__pyallitems)) 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('names in cat -> %s' % repr(__pycitems)) 184s if len(__pycitems)==0: 184s __pydummy = ciffile['_model_site.label'] 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('After category creation, names in cat ->' + repr(__pycitems)) 184s 184s __loop_range2 = range(len(ciffile[__pycitems[0]])) 184s for j in __loop_range2: 184s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 184s continue 184s 184s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 184s 184s d1 = numpy.linalg.norm( v1) 184s 184s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 184s continue 184s 184s 184s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 184s 184s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 184s print('names in cat = %s' % repr(__pyallitems)) 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('names in cat -> %s' % repr(__pycitems)) 184s if len(__pycitems)==0: 184s __pydummy = ciffile['_model_site.label'] 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('After category creation, names in cat ->' + repr(__pycitems)) 184s 184s __loop_range3 = range(len(ciffile[__pycitems[0]])) 184s __loop_range3 = [a for a in __loop_range3 if a > j] 184s for k in __loop_range3: 184s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 184s continue 184s 184s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 184s 184s d2 = numpy.linalg.norm( v2) 184s 184s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 184s continue 184s 184s 184s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 184s 184s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 184s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 184s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 184s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 184s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 184s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 184s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 184s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 184s 184s 184s 184s 184s 184s 184s 184s 184s Target id: _refln.form_factor_table 184s Found explicit loop category alias: r for refln 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 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 }'] 184s 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 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 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 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 WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 185s def SeitzFromJones (j,ciffile): 185s joneschrs = "123456xyz/,+- " 185s 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') 185s 185s axis = 0 185s 185s sign = 1 185s 185s inum = 0 185s 185s for i in range(0,numpy.subtract(len( j),1)+1,1): 185s c = j[i] 185s if c not in joneschrs: 185s print( 'illegal char in symmetry xyz') 185s 185s 185s if c==' ': 185s continue 185s 185s 185s if c==',': 185s axis = drel_runtime.aug_add(axis,1) 185s inum = 0 185s 185s sign = 1 185s 185s 185s elif c=='+': 185s sign = drel_runtime.drel_dot(+1,1) 185s 185s elif c=='-': 185s sign = drel_runtime.drel_dot(-1,1) 185s 185s elif c=='x': 185s s[axis,0] = sign 185s 185s elif c=='y': 185s s[axis,1] = sign 185s 185s elif c=='z': 185s s[axis,2] = sign 185s 185s else: 185s if inum==0: 185s m = int( c) 185s 185s if inum==1 and c!='/': 185s print( 'illegal num in symmetry xyz') 185s 185s 185s if inum==2: 185s n = int( c) 185s if n==5: 185s print( 'illegal translation in symmetry xyz') 185s 185s 185s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 185s 185s sign = 1 185s 185s 185s 185s inum = drel_runtime.aug_add(inum,1) 185s 185s 185s 185s 185s 185s SeitzFromJones = s 185s 185s 185s return SeitzFromJones 185s 185s Set sub_subject to space_group_symop 185s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 185s def SymEquiv (c,x,ciffile): 185s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 185s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 185s 185s 185s return SymEquiv 185s 185s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 185s def Symop (n,t,ciffile): 185s d = drel_runtime.drel_add(t,5) 185s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 185s 185s 185s return Symop 185s 185s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 185s def SymKey (s,ciffile): 185s if s=='.': 185s n = 1 185s 185s else: 185s n = int( s[0]) 185s 185s SymKey = n 185s 185s 185s return SymKey 185s 185s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 185s def AtomType (s,ciffile): 185s m = len( s) 185s n = 1 185s 185s if m>1 and s[1] not in '0123456789': 185s n = 2 185s 185s 185s if m>2 and s[2] in '+-': 185s n = 3 185s 185s 185s if m>3 and s[3] in '+-': 185s n = 4 185s 185s 185s AtomType = s[0:n] 185s 185s 185s return AtomType 185s 185s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 185s def SymLat (s,ciffile): 185s if s[0]==' ': 185s v = StarList([5,5,5]) 185s 185s else: 185s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 185s 185s SymLat = numpy.subtract(v,5) 185s 185s 185s return SymLat 185s 185s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 185s def Closest (v,w,ciffile): 185s d = numpy.subtract(v,w) 185s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 185s 185s Closest = list( [drel_runtime.drel_add(v,t),t]) 185s 185s 185s return Closest 185s 185s CIF_CORE3.0.06 is a DDLm dictionary 185s Import mode All applied to following frames 186s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 186s COM_VAL1.4.05 is a DDLm dictionary 186s Import mode All applied to following frames 186s [] 186s Loopable cats:[] 186s Expansion list:{} 186s Expansion cat/obj values: {} 186s Keys for categories{} 186s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 186s TEMPL_ATTR1.4.08 is a DDLm dictionary 186s Import mode All applied to following frames 186s [] 186s Loopable cats:[] 186s Expansion list:{} 186s Expansion cat/obj values: {} 186s Keys for categories{} 186s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 186s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 186s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 186s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 186s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 186s Doing full dictionary initialisation 186s Target id: _geom_contact.distance 186s Found explicit loop category alias: c for geom_contact 186s Found category used as item tag: subscribing 186s Set sub_subject to atom_site 186s Target id: _cell.vector_b 186s Target id: _cell_measurement_refln.hkl 186s Found explicit loop category alias: c for cell_measurement_refln 186s Target id: model_site 186s Found category used as item tag: subscribing 186s Set sub_subject to atom_type 186s Found category used as item tag: subscribing 186s Set sub_subject to atom_type 186s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 186s atomlist = list() 186s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_atom_site.label'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range1 = range(len(ciffile[__pycitems[0]])) 186s for __pi1 in __loop_range1: 186s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 186s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 186s 186s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 186s 186s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 186s 186s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 186s 186s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 186s 186s 186s molelist = list() 186s dmin = ciffile['_geom.bond_distance_min'] 186s m = 0 186s n = 0 186s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 186s if m1!=0: 186s continue 186s 186s m = drel_runtime.aug_add(m,1) 186s 186s n = drel_runtime.aug_add(n,1) 186s 186s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 186s 186s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 186s 186s while True: 186s connect = "no" 186s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 186s if m2!=m: 186s continue 186s 186s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 186s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 186s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_space_group_symop.id'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range2 = range(len(ciffile[__pycitems[0]])) 186s for ns in __loop_range2: 186s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 186s bxyz,tran = Closest( axyz,a2,ciffile) 186s 186s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 186s 186s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 186s 186s if d>dmin and d", 'SyntaxError()') 186s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 186s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 186s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 186s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 186s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 186s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 186s tok = call_errorfunc(self.errorfunc, errtoken, self) 186s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 186s r = errorfunc(token) 186s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 186s raise SyntaxError 186s None 186s Target id: _space_group_symop.rt 186s Target id: _atom_sites_fract_transform.vector 186s Found explicit loop category alias: t for atom_sites_fract_transform 186s Target id: _refln.intensity_calc 186s Target id: _atom_type_scat.dispersion_imag 186s Found explicit loop category alias: q for atom_type_scat 186s Target id: _refln.a_calc 186s Target id: _atom_type.number_in_cell 186s Found explicit loop category alias: t for atom_type 186s Target id: _atom_type_scat.cromer_mann_coeffs 186s Found explicit loop category alias: t for atom_type_scat 186s Target id: _cell.reciprocal_length_b 186s Target id: _model_site.adp_matrix_beta 186s Found explicit loop category alias: m for model_site 186s Set sub_subject to atom_site 186s Set sub_subject to space_group_symop 186s Target id: _cell.reciprocal_angle_beta 186s Found explicit loop category alias: c for cell 186s Target id: _cell.reciprocal_length_a 186s Target id: _geom_hbond.distance_ha 186s Found explicit loop category alias: g for geom_hbond 186s Found category used as item tag: subscribing 186s Set sub_subject to atom_site 186s Found category used as item tag: subscribing 186s Set sub_subject to atom_site 186s Target id: _exptl_crystal.f_000 186s Target id: _cell.reciprocal_angle_gamma 186s Found explicit loop category alias: c for cell 186s Target id: _refln.sin_theta_over_lambda 186s Found explicit loop category alias: r for refln 186s Target id: _diffrn_orient_refln.hkl 186s Found explicit loop category alias: a for diffrn_orient_refln 186s Target id: _cell.reciprocal_vector_c 186s Found explicit loop category alias: c for cell 186s Target id: _space_group.crystal_system 186s Target id: _atom_sites_fract_transform.matrix 186s Found explicit loop category alias: a for atom_sites_fract_transform 186s Target id: geom_contact 186s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 186s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_model_site.label'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range1 = range(len(ciffile[__pycitems[0]])) 186s for __pi1 in __loop_range1: 186s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 186s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 186s 186s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_model_site.label'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range2 = range(len(ciffile[__pycitems[0]])) 186s for __pi2 in __loop_range2: 186s if ciffile["_model_site.symop"][__pi2]!='1_555': 186s continue 186s 186s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 186s 186s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 186s 186s label = ciffile["_model_site.label"][__pi2] 186s 186s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_space_group_symop.id'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range3 = range(len(ciffile[__pycitems[0]])) 186s for ns in __loop_range3: 186s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 186s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 186s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 186s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 186s tran = list( StarList([i,j,k])) 186s bxyz = drel_runtime.drel_add(axyz,tran) 186s 186s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 186s 186s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 186s 186s if dradc: 186s continue 186s 186s 186s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 186s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 186s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 186s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 186s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 186s 186s 186s 186s 186s 186s 186s 186s 186s 186s 186s 186s 186s Target id: _exptl_crystal.colour 186s Target id: _cell.reciprocal_vector_a 186s Found explicit loop category alias: c for cell 186s Target id: _atom_sites_cartn_transform.mat_31 186s Target id: _refln.f_squared_meas_su 186s Target id: _cell.vector_a 186s Target id: _reflns_shell.d_res_limits 186s Found explicit loop category alias: s for reflns_shell 186s Target id: _refine_diff.density_rms 186s Target id: _atom_sites_cartn_transform.matrix 186s Target id: _atom_site_aniso.matrix_b 186s Found explicit loop category alias: a for atom_site_aniso 186s Target id: _geom_angle.value 186s Found explicit loop category alias: a for geom_angle 186s Found category used as item tag: subscribing 186s Set sub_subject to atom_site 186s Target id: _refln.f_meas 186s Target id: _refln.hkl 186s Found explicit loop category alias: r for refln 186s Target id: _refln.f_complex 186s Found explicit loop category alias: r for refln 186s Found category used as item tag: subscribing 186s Set sub_subject to atom_type_scat 186s Target id: _refine_ls.f_calc_precision 186s Target id: _diffrn_refln.hkl 186s Found explicit loop category alias: a for diffrn_refln 186s Target id: _space_group.multiplicity 186s Target id: _atom_type.key 186s Target id: _atom_sites_cartn_transform.mat_33 186s Target id: _model_site.fract_xyz 186s Found explicit loop category alias: m for model_site 186s Found category used as item tag: subscribing 186s Set sub_subject to atom_site 186s Target id: _refln.f_squared_calc 186s Target id: _atom_site_aniso.matrix_u 186s Found explicit loop category alias: a for atom_site_aniso 186s Target id: _atom_site.cartn_xyz 186s Found explicit loop category alias: a for atom_site 186s Target id: _atom_site_aniso.type_symbol 186s Target id: _refln.f_calc 186s Target id: _refine_ls.r_factor_all 186s Target id: _atom_sites_cartn_transform.mat_21 186s Target id: _model_site.radius_contact 186s Found explicit loop category alias: m for model_site 186s Found category used as item tag: subscribing 186s Set sub_subject to atom_type 186s Target id: _cell.atomic_mass 186s Target id: _geom_bond.distance 186s Found explicit loop category alias: b for geom_bond 186s Found category used as item tag: subscribing 186s Set sub_subject to atom_site 186s Target id: _atom_sites_cartn_transform.mat_13 186s Target id: _atom_sites_cartn_transform.vector 186s Target id: _geom_hbond.angle_dha 186s Found explicit loop category alias: a for geom_hbond 186s Found category used as item tag: subscribing 186s Set sub_subject to atom_site 186s Target id: _model_site.type_symbol 186s Target id: _atom_site.fract_xyz 186s Found explicit loop category alias: a for atom_site 186s Target id: _cell.reciprocal_metric_tensor 186s Found explicit loop category alias: c for cell 186s Target id: _refln.phase_calc 186s Target id: _cell.orthogonal_matrix 186s Found explicit loop category alias: c for cell 186s Target id: _diffrn_reflns_transf_matrix.tij 186s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 186s Target id: _refine_diff.density_min 186s Target id: _model_site.radius_bond 186s Found explicit loop category alias: m for model_site 186s Found category used as item tag: subscribing 186s Set sub_subject to atom_type 186s Target id: _atom_type_scat.hi_ang_fox_coeffs 186s Found explicit loop category alias: t for atom_type_scat 186s Target id: _space_group_symop.id 186s Target id: _atom_site.type_symbol 186s Target id: _refln.a_meas 186s Target id: _space_group_symop.t 186s Target id: _atom_sites_cartn_transform.mat_12 186s Target id: _diffrn_standard_refln.hkl 186s Found explicit loop category alias: d for diffrn_standard_refln 186s Target id: _atom_site.site_symmetry_multiplicity 186s Found explicit loop category alias: a for atom_site 186s Target id: _reflns.limit_max 186s Found explicit loop category alias: t for reflns 186s Target id: _diffrn_reflns.limit_max 186s Found explicit loop category alias: t for diffrn_reflns 186s Target id: _atom_site.tensor_beta 186s Found explicit loop category alias: a for atom_site 186s Target id: _refine_diff.density_max 186s Target id: _refln.d_spacing 186s Target id: atom_type 186s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 186s typelist = list() 186s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_atom_site.label'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range1 = range(len(ciffile[__pycitems[0]])) 186s for __pi1 in __loop_range1: 186s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 186s if type not in typelist: 186s typelist = drel_runtime.aug_append(typelist,type) 186s 186s 186s 186s for type in copy(typelist): 186s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 186s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 186s 186s 186s 186s Target id: geom_bond 186s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 186s dmin = ciffile['_geom.bond_distance_min'] 186s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_model_site.label'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range1 = range(len(ciffile[__pycitems[0]])) 186s for i in __loop_range1: 186s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 186s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_model_site.label'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range2 = range(len(ciffile[__pycitems[0]])) 186s for j in __loop_range2: 186s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 186s continue 186s 186s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 186s 186s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 186s continue 186s 186s 186s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 186s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 186s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 186s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 186s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 186s 186s 186s 186s 186s 186s 186s Target id: _geom_hbond.distance_da 186s Found explicit loop category alias: g for geom_hbond 186s Found category used as item tag: subscribing 186s Set sub_subject to atom_site 186s Found category used as item tag: subscribing 186s Set sub_subject to atom_site 186s Target id: _exptl_crystal_face.hkl 186s Found explicit loop category alias: f for exptl_crystal_face 186s Target id: _space_group_symop.r 186s Target id: _cell.metric_tensor 186s Found explicit loop category alias: c for cell 186s Target id: _space_group_symop.seitz_matrix 186s Target id: _atom_sites_cartn_transform.mat_22 186s Target id: geom_angle 186s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 186s dmin = ciffile['_geom.bond_distance_min'] 186s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_model_site.label'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range1 = range(len(ciffile[__pycitems[0]])) 186s for i in __loop_range1: 186s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 186s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_model_site.label'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range2 = range(len(ciffile[__pycitems[0]])) 186s for j in __loop_range2: 186s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 186s continue 186s 186s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 186s 186s d1 = numpy.linalg.norm( v1) 186s 186s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 186s continue 186s 186s 186s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 186s 186s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_model_site.label'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range3 = range(len(ciffile[__pycitems[0]])) 186s __loop_range3 = [a for a in __loop_range3 if a > j] 186s for k in __loop_range3: 186s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 186s continue 186s 186s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 186s 186s d2 = numpy.linalg.norm( v2) 186s 186s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 186s continue 186s 186s 186s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 186s 186s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 186s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 186s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 186s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 186s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 186s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 186s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 186s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 186s 186s 186s 186s 186s 186s 186s 186s 186s Target id: _refln.form_factor_table 186s Found explicit loop category alias: r for refln 186s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 186s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 186s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 186s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 186s Keyed packet: ['Evaluation', "\n Function 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 }"] 186s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 186s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 186s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 186s def SeitzFromJones (j,ciffile): 186s joneschrs = "123456xyz/,+- " 186s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 186s 186s axis = 0 186s 186s sign = 1 186s 186s inum = 0 186s 186s for i in range(0,numpy.subtract(len( j),1)+1,1): 186s c = j[i] 186s if c not in joneschrs: 186s print( 'illegal char in symmetry xyz') 186s 186s 186s if c==' ': 186s continue 186s 186s 186s if c==',': 186s axis = drel_runtime.aug_add(axis,1) 186s inum = 0 186s 186s sign = 1 186s 186s 186s elif c=='+': 186s sign = drel_runtime.drel_dot(+1,1) 186s 186s elif c=='-': 186s sign = drel_runtime.drel_dot(-1,1) 186s 186s elif c=='x': 186s s[axis,0] = sign 186s 186s elif c=='y': 186s s[axis,1] = sign 186s 186s elif c=='z': 186s s[axis,2] = sign 186s 186s else: 186s if inum==0: 186s m = int( c) 186s 186s if inum==1 and c!='/': 186s print( 'illegal num in symmetry xyz') 186s 186s 186s if inum==2: 186s n = int( c) 186s if n==5: 186s print( 'illegal translation in symmetry xyz') 186s 186s 186s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 186s 186s sign = 1 186s 186s 186s 186s inum = drel_runtime.aug_add(inum,1) 186s 186s 186s 186s 186s 186s SeitzFromJones = s 186s 186s 186s return SeitzFromJones 186s 186s Set sub_subject to space_group_symop 186s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 186s def SymEquiv (c,x,ciffile): 186s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 186s 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)) 186s 186s 186s return SymEquiv 186s 186s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 186s def Symop (n,t,ciffile): 186s d = drel_runtime.drel_add(t,5) 186s 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])) 186s 186s 186s return Symop 186s 186s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 186s def SymKey (s,ciffile): 186s if s=='.': 186s n = 1 186s 186s else: 186s n = int( s[0]) 186s 186s SymKey = n 186s 186s 186s return SymKey 186s 186s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 186s def AtomType (s,ciffile): 186s m = len( s) 186s n = 1 186s 186s if m>1 and s[1] not in '0123456789': 186s n = 2 186s 186s 186s if m>2 and s[2] in '+-': 186s n = 3 186s 186s 186s if m>3 and s[3] in '+-': 186s n = 4 186s 186s 186s AtomType = s[0:n] 186s 186s 186s return AtomType 186s 186s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 186s def SymLat (s,ciffile): 186s if s[0]==' ': 186s v = StarList([5,5,5]) 186s 186s else: 186s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 186s 186s SymLat = numpy.subtract(v,5) 186s 186s 186s return SymLat 186s 186s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 186s def Closest (v,w,ciffile): 186s d = numpy.subtract(v,w) 186s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 186s 186s Closest = list( [drel_runtime.drel_add(v,t),t]) 186s 186s 186s return Closest 186s 186s demo_dic0.1.1 is a DDLm dictionary 186s Import mode All applied to following frames 186s [] 186s Loopable cats:['array_element_size', 'diffrn_detector_axis', 'goniometer_axis', 'diffrn_radiation_wavelength', 'array_intensities', 'diffrn_detector', 'diffrn_radiation', 'array_structure_list_section', 'diffrn_refln', 'array_structure', 'diffrn_scan_frame', 'diffrn_scan', 'diffrn_detector_monolithic', 'axis', 'diffrn_measurement_axis', 'diffrn_scan_frame_axis', 'diffrn_scan_axis', 'diffrn_scan_simple_frames', 'diffrn_scan_simple', 'simple_array_axis', 'array_structure_list_axis', 'array_data', 'scan_array_data', 'diffrn_detector_element', 'array_structure_list', 'diffrn_scan_frame_monitor', 'diffrn_measurement', 'diffrn_data_frame', 'detector_axis', 'full_frame', 'simple_data_axis', 'diffrn_detector_monolithic_element'] 186s Expansion list:{} 186s Expansion cat/obj values: {} 186s Keys for categories{'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'detector_axis': [['_detector_axis.id']], 'full_frame': [['_full_frame.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']]} 186s Doing full dictionary initialisation 186s Target id: _simple_array_axis.offset_convention2 186s Found explicit loop category alias: saa for simple_array_axis 186s Target id: _diffrn_scan.number_of_scanned_axes 186s Found explicit loop category alias: ds for diffrn_scan 186s Target id: _axis.vector 186s Target id: _full_frame.id 186s Target id: _diffrn_scan_frame.key 186s Target id: _diffrn_scan.number_of_detectors 186s Target id: _diffrn_data_frame.key 186s Found explicit loop category alias: ddf for diffrn_data_frame 186s Target id: _axis.offset 186s Target id: _scan_array_data.array_data 186s Found explicit loop category alias: sad for scan_array_data 186s Set sub_subject to diffrn_scan 186s Set sub_subject to diffrn_scan_frame 186s Set sub_subject to full_frame 186s Set sub_subject to array_data 186s Target id: _diffrn_scan.frame_id_start 186s Found explicit loop category alias: ds for diffrn_scan 186s Target id: diffrn_scan_frame 186s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 186s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 186s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 186s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 186s 186s 186s 186s Target id: _simple_array_axis.vector_convention2 186s Found explicit loop category alias: saa for simple_array_axis 186s Target id: _diffrn_data_frame.detector_element_key 186s Target id: _diffrn_detector_element.key 186s Target id: _diffrn_scan_simple_frames.id 186s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 186s Target id: _array_structure_list_axis.id 186s Target id: _axis.offset_convention2 186s Target id: _diffrn_detector.number_of_elements 186s Found explicit loop category alias: dd for diffrn_detector 186s Target id: _axis.vector[2] 186s Target id: diffrn_scan_simple_frames 186s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 186s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_scan_array_data.scan_id'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range1 = range(len(ciffile[__pycitems[0]])) 186s for __pi1 in __loop_range1: 186s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 186s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 186s __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)]]}) 186s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 186s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 186s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 186s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 186s __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))])]}) 186s 186s 186s 186s 186s Target id: _axis.vector_convention2 186s Target id: simple_array_axis 186s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 186s seen_sets = list() 186s seen_axes = list() 186s coupled_sets = list() 186s __pyallitems = {'_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range1 = range(len(ciffile[__pycitems[0]])) 186s for __pi1 in __loop_range1: 186s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 186s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 186s 186s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 186s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 186s 186s else: 186s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 186s 186s 186s 186s coupled_axes = list() 186s __pyallitems = {'_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range2 = range(len(ciffile[__pycitems[0]])) 186s for __pi2 in __loop_range2: 186s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 186s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 186s 186s 186s __pyallitems = {'_axis.equipment', '_axis.vector', '_axis.rotation', '_axis.type', '_axis.depends_on', '_axis.id', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector_convention2', '_axis.offset_convention2', '_axis.vector[3]', '_axis.vector[1]', '_axis.offset[3]', '_axis.system', '_axis.offset[2]', '_axis.key', '_axis.offset', '_axis.rotation_axis', '_axis.equipment_component'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_axis.id'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range2 = range(len(ciffile[__pycitems[0]])) 186s for __pi2 in __loop_range2: 186s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 186s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 186s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 186s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 186s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 186s 186s 186s 186s 186s Target id: _diffrn_scan_axis.key 186s Target id: _axis.key 186s Target id: _diffrn_detector_monolithic_element.key 186s Target id: _full_frame.scan_id 186s Target id: array_data 186s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 186s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range2 = range(len(ciffile[__pycitems[0]])) 186s for __pi2 in __loop_range2: 186s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 186s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 186s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 186s 186s 186s 186s 186s Target id: scan_array_data 186s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 186s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range1 = range(len(ciffile[__pycitems[0]])) 186s for __pi1 in __loop_range1: 186s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 186s 186s 186s 186s Target id: _diffrn_scan_simple.axis_id 186s Found explicit loop category alias: dss for diffrn_scan_simple 186s Target id: _axis.vector[3] 186s Target id: _axis.vector[1] 186s Target id: _full_frame.frame_id 186s Target id: _array_structure_list.id 186s Target id: simple_data_axis 186s Set sub_subject to diffrn_scan 186s Set sub_subject to full_frame 186s Set sub_subject to diffrn_scan_simple 186s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 186s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_scan_array_data.scan_id'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range1 = range(len(ciffile[__pycitems[0]])) 186s for __pi1 in __loop_range1: 186s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 186s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 186s 186s frame_key = StarList([scan_id,one_frame_id]) 186s 186s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 186s 186s maxprec = 0 186s 186s __pyallitems = {'_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.array_id', '_array_structure_list.axis_set_id', '_array_structure_list.direction', '_array_structure_list.id'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_array_structure_list.array_id'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range2 = range(len(ciffile[__pycitems[0]])) 186s for __pi2 in __loop_range2: 186s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 186s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 186s precedence = ciffile["_array_structure_list.precedence"][__pi2] 186s 186s maxprec = max( StarList([maxprec,precedence])) 186s 186s __pyallitems = {'_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range3 = range(len(ciffile[__pycitems[0]])) 186s for __pi3 in __loop_range3: 186s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 186s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 186s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 186s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 186s 186s 186s 186s 186s 186s 186s 186s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 186s __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')]}) 186s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 186s 186s 186s 186s 186s All recursive calls will set allow_defaults to False 186s Recursion watch: call stack: ['_diffrn_detector_monolithic.id'] 186s Aliases for _diffrn_detector_monolithic.id: [] 186s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 186s Recursion watch: call stack: ['_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 186s Aliases for _diffrn_detector.number_of_elements: [] 186s Executing function for _diffrn_detector.number_of_elements: 186s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 186s Function passed variables 'adscq210-sn457' 186s names in cat = {'_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.key', '_diffrn_detector_element.detector_id'} 186s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 186s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 188s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457']. 188s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.id', '_diffrn_detector.type', '_diffrn_detector.diffrn_id'] 188s _diffrn_detector.number_of_axes: is_value False provide_value False value ['4'] 188s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 188s Turning [1] into string 188s 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']} 188s Set _diffrn_detector.number_of_elements to derived value [1] 188s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 188s Source dataname set: {'make', 'number_of_elements', 'gain_setting', 'description', 'diffrn_id', 'layer_thickness', 'id', 'number_of_axes'} 188s Target dataname set: {'id'} 188s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 188s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 188s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 188s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 188s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 188s 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']} 188s Fixing item order for ['_diffrn_detector_monolithic.id'] 188s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 188s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 188s CIF_CORE3.0.06 is a DDLm dictionary 188s Import mode All applied to following frames 188s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 188s COM_VAL1.4.05 is a DDLm dictionary 188s Import mode All applied to following frames 188s [] 188s Loopable cats:[] 188s Expansion list:{} 188s Expansion cat/obj values: {} 188s Keys for categories{} 188s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 188s TEMPL_ATTR1.4.08 is a DDLm dictionary 188s Import mode All applied to following frames 188s [] 188s Loopable cats:[] 188s Expansion list:{} 188s Expansion cat/obj values: {} 188s Keys for categories{} 188s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 188s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 188s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 188s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 188s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 188s Doing full dictionary initialisation 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: _cell.vector_b 188s Target id: _cell_measurement_refln.hkl 188s Found explicit loop category alias: c for cell_measurement_refln 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.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_atom_site.label'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range1 = range(len(ciffile[__pycitems[0]])) 188s for __pi1 in __loop_range1: 188s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 188s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 188s 188s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 188s 188s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 188s 188s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 188s 188s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 188s 188s 188s molelist = list() 188s dmin = ciffile['_geom.bond_distance_min'] 188s m = 0 188s n = 0 188s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 188s if m1!=0: 188s continue 188s 188s m = drel_runtime.aug_add(m,1) 188s 188s n = drel_runtime.aug_add(n,1) 188s 188s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 188s 188s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 188s 188s while True: 188s connect = "no" 188s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 188s if m2!=m: 188s continue 188s 188s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 188s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 188s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 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", '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 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 File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 188s r = errorfunc(token) 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: _space_group_symop.rt 188s Target id: _atom_sites_fract_transform.vector 188s Found explicit loop category alias: t for atom_sites_fract_transform 188s Target id: _refln.intensity_calc 188s Target id: _atom_type_scat.dispersion_imag 188s Found explicit loop category alias: q for atom_type_scat 188s Target id: _refln.a_calc 188s Target id: _atom_type.number_in_cell 188s Found explicit loop category alias: t for atom_type 188s Target id: _atom_type_scat.cromer_mann_coeffs 188s Found explicit loop category alias: t for atom_type_scat 188s Target id: _cell.reciprocal_length_b 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: _cell.reciprocal_angle_beta 188s Found explicit loop category alias: c for cell 188s Target id: _cell.reciprocal_length_a 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: _exptl_crystal.f_000 188s Target id: _cell.reciprocal_angle_gamma 188s Found explicit loop category alias: c for cell 188s Target id: _refln.sin_theta_over_lambda 188s Found explicit loop category alias: r for refln 188s Target id: _diffrn_orient_refln.hkl 188s Found explicit loop category alias: a for diffrn_orient_refln 188s Target id: _cell.reciprocal_vector_c 188s Found explicit loop category alias: c for cell 188s Target id: _space_group.crystal_system 188s Target id: _atom_sites_fract_transform.matrix 188s Found explicit loop category alias: a for atom_sites_fract_transform 188s Target id: geom_contact 188s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 188s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_model_site.label'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range1 = range(len(ciffile[__pycitems[0]])) 188s for __pi1 in __loop_range1: 188s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 188s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 188s 188s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_model_site.label'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range2 = range(len(ciffile[__pycitems[0]])) 188s for __pi2 in __loop_range2: 188s if ciffile["_model_site.symop"][__pi2]!='1_555': 188s continue 188s 188s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 188s 188s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 188s 188s label = ciffile["_model_site.label"][__pi2] 188s 188s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 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: _exptl_crystal.colour 188s Target id: _cell.reciprocal_vector_a 188s Found explicit loop category alias: c for cell 188s Target id: _atom_sites_cartn_transform.mat_31 188s Target id: _refln.f_squared_meas_su 188s Target id: _cell.vector_a 188s Target id: _reflns_shell.d_res_limits 188s Found explicit loop category alias: s for reflns_shell 188s Target id: _refine_diff.density_rms 188s Target id: _atom_sites_cartn_transform.matrix 188s Target id: _atom_site_aniso.matrix_b 188s Found explicit loop category alias: a for atom_site_aniso 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: _refln.f_meas 188s Target id: _refln.hkl 188s Found explicit loop category alias: r for refln 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: _refine_ls.f_calc_precision 188s Target id: _diffrn_refln.hkl 188s Found explicit loop category alias: a for diffrn_refln 188s Target id: _space_group.multiplicity 188s Target id: _atom_type.key 188s Target id: _atom_sites_cartn_transform.mat_33 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: _refln.f_squared_calc 188s Target id: _atom_site_aniso.matrix_u 188s Found explicit loop category alias: a for atom_site_aniso 188s Target id: _atom_site.cartn_xyz 188s Found explicit loop category alias: a for atom_site 188s Target id: _atom_site_aniso.type_symbol 188s Target id: _refln.f_calc 188s Target id: _refine_ls.r_factor_all 188s Target id: _atom_sites_cartn_transform.mat_21 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: _cell.atomic_mass 188s Target id: _geom_bond.distance 188s Found explicit loop category alias: b for geom_bond 188s Found category used as item tag: subscribing 188s Set sub_subject to atom_site 188s Target id: _atom_sites_cartn_transform.mat_13 188s Target id: _atom_sites_cartn_transform.vector 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: _model_site.type_symbol 188s Target id: _atom_site.fract_xyz 188s Found explicit loop category alias: a for atom_site 188s Target id: _cell.reciprocal_metric_tensor 188s Found explicit loop category alias: c for cell 188s Target id: _refln.phase_calc 188s Target id: _cell.orthogonal_matrix 188s Found explicit loop category alias: c for cell 188s Target id: _diffrn_reflns_transf_matrix.tij 188s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 188s Target id: _refine_diff.density_min 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: _atom_type_scat.hi_ang_fox_coeffs 188s Found explicit loop category alias: t for atom_type_scat 188s Target id: _space_group_symop.id 188s Target id: _atom_site.type_symbol 188s Target id: _refln.a_meas 188s Target id: _space_group_symop.t 188s Target id: _atom_sites_cartn_transform.mat_12 188s Target id: _diffrn_standard_refln.hkl 188s Found explicit loop category alias: d for diffrn_standard_refln 188s Target id: _atom_site.site_symmetry_multiplicity 188s Found explicit loop category alias: a for atom_site 188s Target id: _reflns.limit_max 188s Found explicit loop category alias: t for reflns 188s Target id: _diffrn_reflns.limit_max 188s Found explicit loop category alias: t for diffrn_reflns 188s Target id: _atom_site.tensor_beta 188s Found explicit loop category alias: a for atom_site 188s Target id: _refine_diff.density_max 188s Target id: _refln.d_spacing 188s Target id: atom_type 188s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 188s typelist = list() 188s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_atom_site.label'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range1 = range(len(ciffile[__pycitems[0]])) 188s for __pi1 in __loop_range1: 188s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 188s if type not in typelist: 188s typelist = drel_runtime.aug_append(typelist,type) 188s 188s 188s 188s for type in copy(typelist): 188s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 188s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 188s 188s 188s 188s Target id: 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_model_site.label'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range1 = range(len(ciffile[__pycitems[0]])) 188s for i in __loop_range1: 188s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 188s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_model_site.label'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range2 = range(len(ciffile[__pycitems[0]])) 188s for j in __loop_range2: 188s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 188s continue 188s 188s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 188s 188s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 188s continue 188s 188s 188s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 188s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 188s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 188s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 188s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 188s 188s 188s 188s 188s 188s 188s Target id: _geom_hbond.distance_da 188s Found explicit loop category alias: g for geom_hbond 188s Found category used as item tag: subscribing 188s Set sub_subject to atom_site 188s Found category used as item tag: subscribing 188s Set sub_subject to atom_site 188s Target id: _exptl_crystal_face.hkl 188s Found explicit loop category alias: f for exptl_crystal_face 188s Target id: _space_group_symop.r 188s Target id: _cell.metric_tensor 188s Found explicit loop category alias: c for cell 188s Target id: _space_group_symop.seitz_matrix 188s Target id: _atom_sites_cartn_transform.mat_22 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_model_site.label'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range1 = range(len(ciffile[__pycitems[0]])) 188s for i in __loop_range1: 188s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 188s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_model_site.label'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range2 = range(len(ciffile[__pycitems[0]])) 188s for j in __loop_range2: 188s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 188s continue 188s 188s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 188s 188s d1 = numpy.linalg.norm( v1) 188s 188s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 188s continue 188s 188s 188s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 188s 188s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_model_site.label'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range3 = range(len(ciffile[__pycitems[0]])) 188s __loop_range3 = [a for a in __loop_range3 if a > j] 188s for k in __loop_range3: 188s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 188s continue 188s 188s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 188s 188s d2 = numpy.linalg.norm( v2) 188s 188s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 188s continue 188s 188s 188s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 188s 188s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 188s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 188s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 188s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 188s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 188s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 188s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 188s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 188s 188s 188s 188s 188s 188s 188s 188s 188s Target id: _refln.form_factor_table 188s Found explicit loop category alias: r for refln 188s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 188s Keyed packet: ['Evaluation', '\n Function 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 Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 188s Keyed packet: ['Evaluation', "\n Function 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 }"] 189s 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 }"] 189s 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 }"] 189s 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 }'] 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 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 '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 '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 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 '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 demo_dic0.1.1 is a DDLm dictionary 189s Import mode All applied to following frames 189s [] 189s Loopable cats:['array_element_size', 'diffrn_detector_axis', 'goniometer_axis', 'diffrn_radiation_wavelength', 'array_intensities', 'diffrn_detector', 'diffrn_radiation', 'array_structure_list_section', 'diffrn_refln', 'array_structure', 'diffrn_scan_frame', 'diffrn_scan', 'diffrn_detector_monolithic', 'axis', 'diffrn_measurement_axis', 'diffrn_scan_frame_axis', 'diffrn_scan_axis', 'diffrn_scan_simple_frames', 'diffrn_scan_simple', 'simple_array_axis', 'array_structure_list_axis', 'array_data', 'scan_array_data', 'diffrn_detector_element', 'array_structure_list', 'diffrn_scan_frame_monitor', 'diffrn_measurement', 'diffrn_data_frame', 'detector_axis', 'full_frame', 'simple_data_axis', 'diffrn_detector_monolithic_element'] 189s Expansion list:{} 189s Expansion cat/obj values: {} 189s Keys for categories{'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'detector_axis': [['_detector_axis.id']], 'full_frame': [['_full_frame.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']]} 189s Doing full dictionary initialisation 189s Target id: _simple_array_axis.offset_convention2 189s Found explicit loop category alias: saa for simple_array_axis 189s Target id: _diffrn_scan.number_of_scanned_axes 189s Found explicit loop category alias: ds for diffrn_scan 189s Target id: _axis.vector 189s Target id: _full_frame.id 189s Target id: _diffrn_scan_frame.key 189s Target id: _diffrn_scan.number_of_detectors 189s Target id: _diffrn_data_frame.key 189s Found explicit loop category alias: ddf for diffrn_data_frame 189s Target id: _axis.offset 189s Target id: _scan_array_data.array_data 189s Found explicit loop category alias: sad for scan_array_data 189s Set sub_subject to diffrn_scan 189s Set sub_subject to diffrn_scan_frame 189s Set sub_subject to full_frame 189s Set sub_subject to array_data 189s Target id: _diffrn_scan.frame_id_start 189s Found explicit loop category alias: ds for diffrn_scan 189s Target id: diffrn_scan_frame 189s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 189s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 189s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 189s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 189s 189s 189s 189s Target id: _simple_array_axis.vector_convention2 189s Found explicit loop category alias: saa for simple_array_axis 189s Target id: _diffrn_data_frame.detector_element_key 189s Target id: _diffrn_detector_element.key 189s Target id: _diffrn_scan_simple_frames.id 189s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 189s Target id: _array_structure_list_axis.id 189s Target id: _axis.offset_convention2 189s Target id: _diffrn_detector.number_of_elements 189s Found explicit loop category alias: dd for diffrn_detector 189s Target id: _axis.vector[2] 189s Target id: diffrn_scan_simple_frames 189s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 189s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 189s print('names in cat = %s' % repr(__pyallitems)) 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('names in cat -> %s' % repr(__pycitems)) 189s if len(__pycitems)==0: 189s __pydummy = ciffile['_scan_array_data.scan_id'] 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('After category creation, names in cat ->' + repr(__pycitems)) 189s 189s __loop_range1 = range(len(ciffile[__pycitems[0]])) 189s for __pi1 in __loop_range1: 189s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 189s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 189s __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)]]}) 189s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 189s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 189s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 189s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 189s __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))])]}) 189s 189s 189s 189s 189s Target id: _axis.vector_convention2 189s Target id: simple_array_axis 189s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 189s seen_sets = list() 189s seen_axes = list() 189s coupled_sets = list() 189s __pyallitems = {'_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment'} 189s print('names in cat = %s' % repr(__pyallitems)) 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('names in cat -> %s' % repr(__pycitems)) 189s if len(__pycitems)==0: 189s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('After category creation, names in cat ->' + repr(__pycitems)) 189s 189s __loop_range1 = range(len(ciffile[__pycitems[0]])) 189s for __pi1 in __loop_range1: 189s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 189s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 189s 189s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 189s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 189s 189s else: 189s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 189s 189s 189s 189s coupled_axes = list() 189s __pyallitems = {'_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment'} 189s print('names in cat = %s' % repr(__pyallitems)) 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('names in cat -> %s' % repr(__pycitems)) 189s if len(__pycitems)==0: 189s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('After category creation, names in cat ->' + repr(__pycitems)) 189s 189s __loop_range2 = range(len(ciffile[__pycitems[0]])) 189s for __pi2 in __loop_range2: 189s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 189s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 189s 189s 189s __pyallitems = {'_axis.equipment', '_axis.vector', '_axis.rotation', '_axis.type', '_axis.depends_on', '_axis.id', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector_convention2', '_axis.offset_convention2', '_axis.vector[3]', '_axis.vector[1]', '_axis.offset[3]', '_axis.system', '_axis.offset[2]', '_axis.key', '_axis.offset', '_axis.rotation_axis', '_axis.equipment_component'} 189s print('names in cat = %s' % repr(__pyallitems)) 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('names in cat -> %s' % repr(__pycitems)) 189s if len(__pycitems)==0: 189s __pydummy = ciffile['_axis.id'] 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('After category creation, names in cat ->' + repr(__pycitems)) 189s 189s __loop_range2 = range(len(ciffile[__pycitems[0]])) 189s for __pi2 in __loop_range2: 189s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 189s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 189s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 189s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 189s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 189s 189s 189s 189s 189s Target id: _diffrn_scan_axis.key 189s Target id: _axis.key 189s Target id: _diffrn_detector_monolithic_element.key 189s Target id: _full_frame.scan_id 189s Target id: array_data 189s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 189s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id'} 189s print('names in cat = %s' % repr(__pyallitems)) 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('names in cat -> %s' % repr(__pycitems)) 189s if len(__pycitems)==0: 189s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('After category creation, names in cat ->' + repr(__pycitems)) 189s 189s __loop_range2 = range(len(ciffile[__pycitems[0]])) 189s for __pi2 in __loop_range2: 189s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 189s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 189s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 189s 189s 189s 189s 189s Target id: scan_array_data 189s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 189s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 189s print('names in cat = %s' % repr(__pyallitems)) 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('names in cat -> %s' % repr(__pycitems)) 189s if len(__pycitems)==0: 189s __pydummy = ciffile['_'] 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('After category creation, names in cat ->' + repr(__pycitems)) 189s 189s __loop_range1 = range(len(ciffile[__pycitems[0]])) 189s for __pi1 in __loop_range1: 189s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 189s 189s 189s 189s Target id: _diffrn_scan_simple.axis_id 189s Found explicit loop category alias: dss for diffrn_scan_simple 189s Target id: _axis.vector[3] 189s Target id: _axis.vector[1] 189s Target id: _full_frame.frame_id 189s Target id: _array_structure_list.id 189s Target id: simple_data_axis 189s Set sub_subject to diffrn_scan 189s Set sub_subject to full_frame 189s Set sub_subject to diffrn_scan_simple 189s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 189s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 189s print('names in cat = %s' % repr(__pyallitems)) 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('names in cat -> %s' % repr(__pycitems)) 189s if len(__pycitems)==0: 189s __pydummy = ciffile['_scan_array_data.scan_id'] 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('After category creation, names in cat ->' + repr(__pycitems)) 189s 189s __loop_range1 = range(len(ciffile[__pycitems[0]])) 189s for __pi1 in __loop_range1: 189s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 189s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 189s 189s frame_key = StarList([scan_id,one_frame_id]) 189s 189s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 189s 189s maxprec = 0 189s 189s __pyallitems = {'_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.array_id', '_array_structure_list.axis_set_id', '_array_structure_list.direction', '_array_structure_list.id'} 189s print('names in cat = %s' % repr(__pyallitems)) 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('names in cat -> %s' % repr(__pycitems)) 189s if len(__pycitems)==0: 189s __pydummy = ciffile['_array_structure_list.array_id'] 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('After category creation, names in cat ->' + repr(__pycitems)) 189s 189s __loop_range2 = range(len(ciffile[__pycitems[0]])) 189s for __pi2 in __loop_range2: 189s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 189s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 189s precedence = ciffile["_array_structure_list.precedence"][__pi2] 189s 189s maxprec = max( StarList([maxprec,precedence])) 189s 189s __pyallitems = {'_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment'} 189s print('names in cat = %s' % repr(__pyallitems)) 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('names in cat -> %s' % repr(__pycitems)) 189s if len(__pycitems)==0: 189s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('After category creation, names in cat ->' + repr(__pycitems)) 189s 189s __loop_range3 = range(len(ciffile[__pycitems[0]])) 189s for __pi3 in __loop_range3: 189s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 189s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 189s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 189s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 189s 189s 189s 189s 189s 189s 189s 189s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 189s __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')]}) 189s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 189s 189s 189s 189s 189s All recursive calls will set allow_defaults to False 189s Recursion watch: call stack: ['_full_frame.id'] 189s Aliases for _full_frame.id: [] 189s **Now constructing category full_frame using DDLm attributes** 189s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.detector_element_key'] 189s Aliases for _diffrn_data_frame.detector_element_key: [] 189s Executing function for _diffrn_data_frame.detector_element_key: 189s _diffrn_data_frame.detector_element_id: is_value False provide_value True value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 189s _diffrn_data_frame.detector_id: is_value False provide_value True value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 189s Function passed variables 'element1' 'adscq210-sn457' 189s Function passed variables 'element1' 'adscq210-sn457' 189s Function passed variables 'element1' 'adscq210-sn457' 189s Function passed variables 'element1' 'adscq210-sn457' 189s Function passed variables 'element1' 'adscq210-sn457' 189s Adding _diffrn_data_frame.detector_element_key, found pre-existing names: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id'] 189s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 189s _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']] 189s 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']} 189s 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']] 189s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key'] 189s Aliases for _diffrn_detector_monolithic_element.key: [] 189s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 189s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 189s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 189s Aliases for _diffrn_detector_monolithic.id: [] 189s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 189s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 189s Aliases for _diffrn_detector.number_of_elements: [] 189s Executing function for _diffrn_detector.number_of_elements: 189s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 189s Function passed variables 'adscq210-sn457' 189s names in cat = {'_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.key', '_diffrn_detector_element.detector_id'} 189s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 189s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 189s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 189s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.id', '_diffrn_detector.type', '_diffrn_detector.diffrn_id'] 189s _diffrn_detector.number_of_axes: is_value False provide_value False value ['4'] 189s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 189s Turning [1] into string 189s 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']} 189s Set _diffrn_detector.number_of_elements to derived value [1] 189s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 189s Source dataname set: {'make', 'number_of_elements', 'gain_setting', 'description', 'diffrn_id', 'layer_thickness', 'id', 'number_of_axes'} 189s Target dataname set: {'id'} 189s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 189s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 189s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 189s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 189s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 189s 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']} 189s Fixing item order for ['_diffrn_detector_monolithic.id'] 189s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 189s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 189s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 189s Aliases for _diffrn_detector_element.key: [] 189s Executing function for _diffrn_detector_element.key: 189s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 189s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 189s Function passed variables 'element1' 'adscq210-sn457' 189s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 189s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 189s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 189s 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']} 189s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 189s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 189s Source dataname set: {'id', 'key', 'reference_center_slow', 'reference_center_fast', 'detector_id', 'reference_center_units'} 189s Target dataname set: {'detector_id', 'id', 'key'} 189s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 189s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 189s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 189s Source dataname set: {'id'} 189s Target dataname set: {'detector_id', 'id', 'key'} 189s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 189s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 189s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 189s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 189s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 189s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 189s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 189s 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']} 189s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 189s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 189s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 189s 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']} 189s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.key'] 189s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 189s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 189s 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']} 189s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 189s **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']} 189s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 189s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.key'] 189s Aliases for _diffrn_data_frame.key: [] 189s Executing function for _diffrn_data_frame.key: 189s _diffrn_data_frame.scan_id: is_value False provide_value True value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 189s _diffrn_data_frame.id: is_value False provide_value True value ['FRAME1', 'Frame2', 'Frame3', 'Frame4', 'Frame5'] 189s Function passed variables 'scan1' 'frame1' 189s Function passed variables 'scan1' 'frame2' 189s Function passed variables 'scan1' 'frame3' 189s Function passed variables 'scan1' 'frame4' 189s Function passed variables 'scan1' 'frame5' 189s Adding _diffrn_data_frame.key, found pre-existing names: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.binary_id'] 189s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 189s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 189s 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']} 189s Set _diffrn_data_frame.key to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 189s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 189s Source dataname set: {'center_units', 'binary_id', 'details', 'detector_id', 'detector_element_id', 'array_id', 'scan_id', 'key', 'detector_element_key', 'center_fast', 'array_section_id', 'center_slow', 'id'} 189s Target dataname set: {'binary_id', 'detector_element_id', 'array_id', 'scan_id', 'detector_element_key', 'frame_id', 'id'} 189s Projecting through following datanames from diffrn_data_frame to full_frame{'binary_id', 'detector_element_id', 'array_id', 'scan_id'} 189s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 189s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 189s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 189s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 189s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 189s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 189s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 189s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 189s Source dataname set: {'detector_id', 'id', 'key'} 189s Target dataname set: {'binary_id', 'detector_element_id', 'array_id', 'scan_id', 'detector_element_key', 'frame_id', 'id'} 189s Projecting through following datanames from diffrn_detector_monolithic_element to full_frameset() 189s Adding _full_frame.id, found pre-existing names: [] 189s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 189s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 189s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 189s 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']}. 189s Adding _full_frame.detector_element_key, found pre-existing names: ['_full_frame.id'] 189s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 189s _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']] 189s 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']} 189s Adding _full_frame.binary_id, found pre-existing names: ['_full_frame.id', '_full_frame.detector_element_key'] 189s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 189s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 189s 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.binary_id']} 189s Adding _full_frame.detector_element_id, found pre-existing names: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.binary_id'] 189s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 189s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 190s 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.binary_id', '_full_frame.detector_element_id']} 190s Adding _full_frame.array_id, found pre-existing names: ['_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_element_key', '_full_frame.binary_id'] 190s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 190s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 190s 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.binary_id', '_full_frame.detector_element_id', '_full_frame.array_id']} 190s Adding _full_frame.scan_id, found pre-existing names: ['_full_frame.array_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_element_key', '_full_frame.binary_id'] 190s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 190s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 190s 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.binary_id', '_full_frame.detector_element_id', '_full_frame.array_id', '_full_frame.scan_id']} 190s Fixing item order for ['_full_frame.id'] 190s **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.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'], '_full_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} 190s Set _full_frame.id to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 190s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 190s Frames from monolithic detector:[['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 190s CIF_CORE3.0.06 is a DDLm dictionary 191s Import mode All applied to following frames 191s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 191s COM_VAL1.4.05 is a DDLm dictionary 191s Import mode All applied to following frames 191s [] 191s Loopable cats:[] 191s Expansion list:{} 191s Expansion cat/obj values: {} 191s Keys for categories{} 191s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 191s TEMPL_ATTR1.4.08 is a DDLm dictionary 191s Import mode All applied to following frames 191s [] 191s Loopable cats:[] 191s Expansion list:{} 191s Expansion cat/obj values: {} 191s Keys for categories{} 191s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 191s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 191s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 191s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 191s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 191s Doing full dictionary initialisation 191s Target id: _geom_contact.distance 191s Found explicit loop category alias: c for geom_contact 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_site 191s Target id: _cell.vector_b 191s Target id: _cell_measurement_refln.hkl 191s Found explicit loop category alias: c for cell_measurement_refln 191s Target id: model_site 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_type 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_type 191s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 191s atomlist = list() 191s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_atom_site.label'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range1 = range(len(ciffile[__pycitems[0]])) 191s for __pi1 in __loop_range1: 191s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 191s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 191s 191s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 191s 191s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 191s 191s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 191s 191s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 191s 191s 191s molelist = list() 191s dmin = ciffile['_geom.bond_distance_min'] 191s m = 0 191s n = 0 191s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 191s if m1!=0: 191s continue 191s 191s m = drel_runtime.aug_add(m,1) 191s 191s n = drel_runtime.aug_add(n,1) 191s 191s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 191s 191s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 191s 191s while True: 191s connect = "no" 191s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 191s if m2!=m: 191s continue 191s 191s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 191s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 191s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_space_group_symop.id'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range2 = range(len(ciffile[__pycitems[0]])) 191s for ns in __loop_range2: 191s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 191s bxyz,tran = Closest( axyz,a2,ciffile) 191s 191s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 191s 191s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 191s 191s if d>dmin and d", 'SyntaxError()') 191s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 191s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 191s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 191s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 191s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 191s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 191s tok = call_errorfunc(self.errorfunc, errtoken, self) 191s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 191s r = errorfunc(token) 191s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 191s raise SyntaxError 191s None 191s Target id: _space_group_symop.rt 191s Target id: _atom_sites_fract_transform.vector 191s Found explicit loop category alias: t for atom_sites_fract_transform 191s Target id: _refln.intensity_calc 191s Target id: _atom_type_scat.dispersion_imag 191s Found explicit loop category alias: q for atom_type_scat 191s Target id: _refln.a_calc 191s Target id: _atom_type.number_in_cell 191s Found explicit loop category alias: t for atom_type 191s Target id: _atom_type_scat.cromer_mann_coeffs 191s Found explicit loop category alias: t for atom_type_scat 191s Target id: _cell.reciprocal_length_b 191s Target id: _model_site.adp_matrix_beta 191s Found explicit loop category alias: m for model_site 191s Set sub_subject to atom_site 191s Set sub_subject to space_group_symop 191s Target id: _cell.reciprocal_angle_beta 191s Found explicit loop category alias: c for cell 191s Target id: _cell.reciprocal_length_a 191s Target id: _geom_hbond.distance_ha 191s Found explicit loop category alias: g for geom_hbond 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_site 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_site 191s Target id: _exptl_crystal.f_000 191s Target id: _cell.reciprocal_angle_gamma 191s Found explicit loop category alias: c for cell 191s Target id: _refln.sin_theta_over_lambda 191s Found explicit loop category alias: r for refln 191s Target id: _diffrn_orient_refln.hkl 191s Found explicit loop category alias: a for diffrn_orient_refln 191s Target id: _cell.reciprocal_vector_c 191s Found explicit loop category alias: c for cell 191s Target id: _space_group.crystal_system 191s Target id: _atom_sites_fract_transform.matrix 191s Found explicit loop category alias: a for atom_sites_fract_transform 191s Target id: geom_contact 191s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 191s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_model_site.label'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range1 = range(len(ciffile[__pycitems[0]])) 191s for __pi1 in __loop_range1: 191s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 191s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 191s 191s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_model_site.label'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range2 = range(len(ciffile[__pycitems[0]])) 191s for __pi2 in __loop_range2: 191s if ciffile["_model_site.symop"][__pi2]!='1_555': 191s continue 191s 191s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 191s 191s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 191s 191s label = ciffile["_model_site.label"][__pi2] 191s 191s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_space_group_symop.id'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range3 = range(len(ciffile[__pycitems[0]])) 191s for ns in __loop_range3: 191s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 191s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 191s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 191s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 191s tran = list( StarList([i,j,k])) 191s bxyz = drel_runtime.drel_add(axyz,tran) 191s 191s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 191s 191s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 191s 191s if dradc: 191s continue 191s 191s 191s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 191s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 191s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 191s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 191s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 191s 191s 191s 191s 191s 191s 191s 191s 191s 191s 191s 191s 191s Target id: _exptl_crystal.colour 191s Target id: _cell.reciprocal_vector_a 191s Found explicit loop category alias: c for cell 191s Target id: _atom_sites_cartn_transform.mat_31 191s Target id: _refln.f_squared_meas_su 191s Target id: _cell.vector_a 191s Target id: _reflns_shell.d_res_limits 191s Found explicit loop category alias: s for reflns_shell 191s Target id: _refine_diff.density_rms 191s Target id: _atom_sites_cartn_transform.matrix 191s Target id: _atom_site_aniso.matrix_b 191s Found explicit loop category alias: a for atom_site_aniso 191s Target id: _geom_angle.value 191s Found explicit loop category alias: a for geom_angle 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_site 191s Target id: _refln.f_meas 191s Target id: _refln.hkl 191s Found explicit loop category alias: r for refln 191s Target id: _refln.f_complex 191s Found explicit loop category alias: r for refln 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_type_scat 191s Target id: _refine_ls.f_calc_precision 191s Target id: _diffrn_refln.hkl 191s Found explicit loop category alias: a for diffrn_refln 191s Target id: _space_group.multiplicity 191s Target id: _atom_type.key 191s Target id: _atom_sites_cartn_transform.mat_33 191s Target id: _model_site.fract_xyz 191s Found explicit loop category alias: m for model_site 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_site 191s Target id: _refln.f_squared_calc 191s Target id: _atom_site_aniso.matrix_u 191s Found explicit loop category alias: a for atom_site_aniso 191s Target id: _atom_site.cartn_xyz 191s Found explicit loop category alias: a for atom_site 191s Target id: _atom_site_aniso.type_symbol 191s Target id: _refln.f_calc 191s Target id: _refine_ls.r_factor_all 191s Target id: _atom_sites_cartn_transform.mat_21 191s Target id: _model_site.radius_contact 191s Found explicit loop category alias: m for model_site 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_type 191s Target id: _cell.atomic_mass 191s Target id: _geom_bond.distance 191s Found explicit loop category alias: b for geom_bond 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_site 191s Target id: _atom_sites_cartn_transform.mat_13 191s Target id: _atom_sites_cartn_transform.vector 191s Target id: _geom_hbond.angle_dha 191s Found explicit loop category alias: a for geom_hbond 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_site 191s Target id: _model_site.type_symbol 191s Target id: _atom_site.fract_xyz 191s Found explicit loop category alias: a for atom_site 191s Target id: _cell.reciprocal_metric_tensor 191s Found explicit loop category alias: c for cell 191s Target id: _refln.phase_calc 191s Target id: _cell.orthogonal_matrix 191s Found explicit loop category alias: c for cell 191s Target id: _diffrn_reflns_transf_matrix.tij 191s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 191s Target id: _refine_diff.density_min 191s Target id: _model_site.radius_bond 191s Found explicit loop category alias: m for model_site 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_type 191s Target id: _atom_type_scat.hi_ang_fox_coeffs 191s Found explicit loop category alias: t for atom_type_scat 191s Target id: _space_group_symop.id 191s Target id: _atom_site.type_symbol 191s Target id: _refln.a_meas 191s Target id: _space_group_symop.t 191s Target id: _atom_sites_cartn_transform.mat_12 191s Target id: _diffrn_standard_refln.hkl 191s Found explicit loop category alias: d for diffrn_standard_refln 191s Target id: _atom_site.site_symmetry_multiplicity 191s Found explicit loop category alias: a for atom_site 191s Target id: _reflns.limit_max 191s Found explicit loop category alias: t for reflns 191s Target id: _diffrn_reflns.limit_max 191s Found explicit loop category alias: t for diffrn_reflns 191s Target id: _atom_site.tensor_beta 191s Found explicit loop category alias: a for atom_site 191s Target id: _refine_diff.density_max 191s Target id: _refln.d_spacing 191s Target id: atom_type 191s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 191s typelist = list() 191s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_atom_site.label'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range1 = range(len(ciffile[__pycitems[0]])) 191s for __pi1 in __loop_range1: 191s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 191s if type not in typelist: 191s typelist = drel_runtime.aug_append(typelist,type) 191s 191s 191s 191s for type in copy(typelist): 191s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 191s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 191s 191s 191s 191s Target id: geom_bond 191s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 191s dmin = ciffile['_geom.bond_distance_min'] 191s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_model_site.label'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range1 = range(len(ciffile[__pycitems[0]])) 191s for i in __loop_range1: 191s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 191s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_model_site.label'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range2 = range(len(ciffile[__pycitems[0]])) 191s for j in __loop_range2: 191s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 191s continue 191s 191s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 191s 191s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 191s continue 191s 191s 191s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 191s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 191s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 191s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 191s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 191s 191s 191s 191s 191s 191s 191s Target id: _geom_hbond.distance_da 191s Found explicit loop category alias: g for geom_hbond 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_site 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_site 191s Target id: _exptl_crystal_face.hkl 191s Found explicit loop category alias: f for exptl_crystal_face 191s Target id: _space_group_symop.r 191s Target id: _cell.metric_tensor 191s Found explicit loop category alias: c for cell 191s Target id: _space_group_symop.seitz_matrix 191s Target id: _atom_sites_cartn_transform.mat_22 191s Target id: geom_angle 191s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 191s dmin = ciffile['_geom.bond_distance_min'] 191s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_model_site.label'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range1 = range(len(ciffile[__pycitems[0]])) 191s for i in __loop_range1: 191s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 191s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_model_site.label'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range2 = range(len(ciffile[__pycitems[0]])) 191s for j in __loop_range2: 191s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 191s continue 191s 191s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 191s 191s d1 = numpy.linalg.norm( v1) 191s 191s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 191s continue 191s 191s 191s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 191s 191s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_model_site.label'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range3 = range(len(ciffile[__pycitems[0]])) 191s __loop_range3 = [a for a in __loop_range3 if a > j] 191s for k in __loop_range3: 191s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 191s continue 191s 191s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 191s 191s d2 = numpy.linalg.norm( v2) 191s 191s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 191s continue 191s 191s 191s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 191s 191s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 191s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 191s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 191s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 191s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 191s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 191s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 191s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 191s 191s 191s 191s 191s 191s 191s 191s 191s Target id: _refln.form_factor_table 191s Found explicit loop category alias: r for refln 191s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 191s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 191s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 191s Keyed packet: ['Evaluation', "\n Function 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 }"] 192s 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 }"]. 192s 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 }"] 192s 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 }'] 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 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 '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 '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 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 '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 CIF_CORE3.0.06 is a DDLm dictionary 192s Import mode All applied to following frames 193s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 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.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 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.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 193s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 193s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 193s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 193s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 193s Doing full dictionary initialisation 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: _cell.vector_b 193s Target id: _cell_measurement_refln.hkl 193s Found explicit loop category alias: c for cell_measurement_refln 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.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 193s print('names in cat = %s' % repr(__pyallitems)) 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('names in cat -> %s' % repr(__pycitems)) 193s if len(__pycitems)==0: 193s __pydummy = ciffile['_atom_site.label'] 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('After category creation, names in cat ->' + repr(__pycitems)) 193s 193s __loop_range1 = range(len(ciffile[__pycitems[0]])) 193s for __pi1 in __loop_range1: 193s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 193s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 193s 193s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 193s 193s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 193s 193s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 193s 193s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 193s 193s 193s molelist = list() 193s dmin = ciffile['_geom.bond_distance_min'] 193s m = 0 193s n = 0 193s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 193s if m1!=0: 193s continue 193s 193s m = drel_runtime.aug_add(m,1) 193s 193s n = drel_runtime.aug_add(n,1) 193s 193s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 193s 193s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 193s 193s while True: 193s connect = "no" 193s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 193s if m2!=m: 193s continue 193s 193s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 193s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 193s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 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", '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 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 File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 193s r = errorfunc(token) 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: _space_group_symop.rt 193s Target id: _atom_sites_fract_transform.vector 193s Found explicit loop category alias: t for atom_sites_fract_transform 193s Target id: _refln.intensity_calc 193s Target id: _atom_type_scat.dispersion_imag 193s Found explicit loop category alias: q for atom_type_scat 193s Target id: _refln.a_calc 193s Target id: _atom_type.number_in_cell 193s Found explicit loop category alias: t for atom_type 193s Target id: _atom_type_scat.cromer_mann_coeffs 193s Found explicit loop category alias: t for atom_type_scat 193s Target id: _cell.reciprocal_length_b 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: _cell.reciprocal_angle_beta 193s Found explicit loop category alias: c for cell 193s Target id: _cell.reciprocal_length_a 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: _exptl_crystal.f_000 193s Target id: _cell.reciprocal_angle_gamma 193s Found explicit loop category alias: c for cell 193s Target id: _refln.sin_theta_over_lambda 193s Found explicit loop category alias: r for refln 193s Target id: _diffrn_orient_refln.hkl 193s Found explicit loop category alias: a for diffrn_orient_refln 193s Target id: _cell.reciprocal_vector_c 193s Found explicit loop category alias: c for cell 193s Target id: _space_group.crystal_system 193s Target id: _atom_sites_fract_transform.matrix 193s Found explicit loop category alias: a for atom_sites_fract_transform 193s Target id: geom_contact 193s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 193s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 193s print('names in cat = %s' % repr(__pyallitems)) 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('names in cat -> %s' % repr(__pycitems)) 193s if len(__pycitems)==0: 193s __pydummy = ciffile['_model_site.label'] 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('After category creation, names in cat ->' + repr(__pycitems)) 193s 193s __loop_range1 = range(len(ciffile[__pycitems[0]])) 193s for __pi1 in __loop_range1: 193s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 193s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 193s 193s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 193s print('names in cat = %s' % repr(__pyallitems)) 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('names in cat -> %s' % repr(__pycitems)) 193s if len(__pycitems)==0: 193s __pydummy = ciffile['_model_site.label'] 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('After category creation, names in cat ->' + repr(__pycitems)) 193s 193s __loop_range2 = range(len(ciffile[__pycitems[0]])) 193s for __pi2 in __loop_range2: 193s if ciffile["_model_site.symop"][__pi2]!='1_555': 193s continue 193s 193s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 193s 193s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 193s 193s label = ciffile["_model_site.label"][__pi2] 193s 193s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 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: _exptl_crystal.colour 193s Target id: _cell.reciprocal_vector_a 193s Found explicit loop category alias: c for cell 193s Target id: _atom_sites_cartn_transform.mat_31 193s Target id: _refln.f_squared_meas_su 193s Target id: _cell.vector_a 193s Target id: _reflns_shell.d_res_limits 193s Found explicit loop category alias: s for reflns_shell 193s Target id: _refine_diff.density_rms 193s Target id: _atom_sites_cartn_transform.matrix 193s Target id: _atom_site_aniso.matrix_b 193s Found explicit loop category alias: a for atom_site_aniso 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: _refln.f_meas 193s Target id: _refln.hkl 193s Found explicit loop category alias: r for refln 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: _refine_ls.f_calc_precision 193s Target id: _diffrn_refln.hkl 193s Found explicit loop category alias: a for diffrn_refln 193s Target id: _space_group.multiplicity 193s Target id: _atom_type.key 193s Target id: _atom_sites_cartn_transform.mat_33 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: _refln.f_squared_calc 193s Target id: _atom_site_aniso.matrix_u 193s Found explicit loop category alias: a for atom_site_aniso 193s Target id: _atom_site.cartn_xyz 193s Found explicit loop category alias: a for atom_site 193s Target id: _atom_site_aniso.type_symbol 193s Target id: _refln.f_calc 193s Target id: _refine_ls.r_factor_all 193s Target id: _atom_sites_cartn_transform.mat_21 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: _cell.atomic_mass 193s Target id: _geom_bond.distance 193s Found explicit loop category alias: b for geom_bond 193s Found category used as item tag: subscribing 193s Set sub_subject to atom_site 193s Target id: _atom_sites_cartn_transform.mat_13 193s Target id: _atom_sites_cartn_transform.vector 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: _model_site.type_symbol 193s Target id: _atom_site.fract_xyz 193s Found explicit loop category alias: a for atom_site 193s Target id: _cell.reciprocal_metric_tensor 193s Found explicit loop category alias: c for cell 193s Target id: _refln.phase_calc 193s Target id: _cell.orthogonal_matrix 193s Found explicit loop category alias: c for cell 193s Target id: _diffrn_reflns_transf_matrix.tij 193s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 193s Target id: _refine_diff.density_min 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: _atom_type_scat.hi_ang_fox_coeffs 193s Found explicit loop category alias: t for atom_type_scat 193s Target id: _space_group_symop.id 193s Target id: _atom_site.type_symbol 193s Target id: _refln.a_meas 193s Target id: _space_group_symop.t 193s Target id: _atom_sites_cartn_transform.mat_12 193s Target id: _diffrn_standard_refln.hkl 193s Found explicit loop category alias: d for diffrn_standard_refln 193s Target id: _atom_site.site_symmetry_multiplicity 193s Found explicit loop category alias: a for atom_site 193s Target id: _reflns.limit_max 193s Found explicit loop category alias: t for reflns 193s Target id: _diffrn_reflns.limit_max 193s Found explicit loop category alias: t for diffrn_reflns 193s Target id: _atom_site.tensor_beta 193s Found explicit loop category alias: a for atom_site 193s Target id: _refine_diff.density_max 193s Target id: _refln.d_spacing 193s Target id: atom_type 193s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 193s typelist = list() 193s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 193s print('names in cat = %s' % repr(__pyallitems)) 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('names in cat -> %s' % repr(__pycitems)) 193s if len(__pycitems)==0: 193s __pydummy = ciffile['_atom_site.label'] 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('After category creation, names in cat ->' + repr(__pycitems)) 193s 193s __loop_range1 = range(len(ciffile[__pycitems[0]])) 193s for __pi1 in __loop_range1: 193s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 193s if type not in typelist: 193s typelist = drel_runtime.aug_append(typelist,type) 193s 193s 193s 193s for type in copy(typelist): 193s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 193s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 193s 193s 193s 193s Target id: 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 193s print('names in cat = %s' % repr(__pyallitems)) 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('names in cat -> %s' % repr(__pycitems)) 193s if len(__pycitems)==0: 193s __pydummy = ciffile['_model_site.label'] 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('After category creation, names in cat ->' + repr(__pycitems)) 193s 193s __loop_range1 = range(len(ciffile[__pycitems[0]])) 193s for i in __loop_range1: 193s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 193s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 193s print('names in cat = %s' % repr(__pyallitems)) 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('names in cat -> %s' % repr(__pycitems)) 193s if len(__pycitems)==0: 193s __pydummy = ciffile['_model_site.label'] 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('After category creation, names in cat ->' + repr(__pycitems)) 193s 193s __loop_range2 = range(len(ciffile[__pycitems[0]])) 193s for j in __loop_range2: 193s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 193s continue 193s 193s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 193s 193s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 193s continue 193s 193s 193s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 193s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 193s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 193s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 193s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 193s 193s 193s 193s 193s 193s 193s Target id: _geom_hbond.distance_da 193s Found explicit loop category alias: g for geom_hbond 193s Found category used as item tag: subscribing 193s Set sub_subject to atom_site 193s Found category used as item tag: subscribing 193s Set sub_subject to atom_site 193s Target id: _exptl_crystal_face.hkl 193s Found explicit loop category alias: f for exptl_crystal_face 193s Target id: _space_group_symop.r 193s Target id: _cell.metric_tensor 193s Found explicit loop category alias: c for cell 193s Target id: _space_group_symop.seitz_matrix 193s Target id: _atom_sites_cartn_transform.mat_22 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 193s print('names in cat = %s' % repr(__pyallitems)) 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('names in cat -> %s' % repr(__pycitems)) 193s if len(__pycitems)==0: 193s __pydummy = ciffile['_model_site.label'] 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('After category creation, names in cat ->' + repr(__pycitems)) 193s 193s __loop_range1 = range(len(ciffile[__pycitems[0]])) 193s for i in __loop_range1: 193s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 193s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 193s print('names in cat = %s' % repr(__pyallitems)) 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('names in cat -> %s' % repr(__pycitems)) 193s if len(__pycitems)==0: 193s __pydummy = ciffile['_model_site.label'] 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('After category creation, names in cat ->' + repr(__pycitems)) 193s 193s __loop_range2 = range(len(ciffile[__pycitems[0]])) 193s for j in __loop_range2: 193s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 193s continue 193s 193s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 193s 193s d1 = numpy.linalg.norm( v1) 193s 193s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 193s continue 193s 193s 193s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 193s 193s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 193s print('names in cat = %s' % repr(__pyallitems)) 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('names in cat -> %s' % repr(__pycitems)) 193s if len(__pycitems)==0: 193s __pydummy = ciffile['_model_site.label'] 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('After category creation, names in cat ->' + repr(__pycitems)) 193s 193s __loop_range3 = range(len(ciffile[__pycitems[0]])) 193s __loop_range3 = [a for a in __loop_range3 if a > j] 193s for k in __loop_range3: 193s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 193s continue 193s 193s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 193s 193s d2 = numpy.linalg.norm( v2) 193s 193s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 193s continue 193s 193s 193s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 193s 193s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 193s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 193s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 193s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 193s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 193s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 193s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 193s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 193s 193s 193s 193s 193s 193s 193s 193s 193s Target id: _refln.form_factor_table 193s Found explicit loop category alias: r for refln 193s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 193s Keyed packet: ['Evaluation', '\n Function 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 Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 193s Keyed packet: ['Evaluation', "\n Function 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 }"] 194s 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 }"]. 194s 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 }"] 194s 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 }'] 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 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 '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 '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 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 '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 CIF_CORE3.0.06 is a DDLm dictionary 194s Import mode All applied to following frames 195s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 195s COM_VAL1.4.05 is a DDLm dictionary 195s Import mode All applied to following frames 195s [] 195s Loopable cats:[] 195s Expansion list:{} 195s Expansion cat/obj values: {} 195s Keys for categories{} 195s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 195s TEMPL_ATTR1.4.08 is a DDLm dictionary 195s Import mode All applied to following frames 195s [] 195s Loopable cats:[] 195s Expansion list:{} 195s Expansion cat/obj values: {} 195s Keys for categories{} 195s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 195s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 195s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 195s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 195s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 195s Doing full dictionary initialisation 195s Target id: _geom_contact.distance 195s Found explicit loop category alias: c for geom_contact 195s Found category used as item tag: subscribing 195s Set sub_subject to atom_site 195s Target id: _cell.vector_b 195s Target id: _cell_measurement_refln.hkl 195s Found explicit loop category alias: c for cell_measurement_refln 195s Target id: model_site 195s Found category used as item tag: subscribing 195s Set sub_subject to atom_type 195s Found category used as item tag: subscribing 195s Set sub_subject to atom_type 195s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 195s atomlist = list() 195s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 195s print('names in cat = %s' % repr(__pyallitems)) 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('names in cat -> %s' % repr(__pycitems)) 195s if len(__pycitems)==0: 195s __pydummy = ciffile['_atom_site.label'] 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('After category creation, names in cat ->' + repr(__pycitems)) 195s 195s __loop_range1 = range(len(ciffile[__pycitems[0]])) 195s for __pi1 in __loop_range1: 195s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 195s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 195s 195s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 195s 195s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 195s 195s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 195s 195s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 195s 195s 195s molelist = list() 195s dmin = ciffile['_geom.bond_distance_min'] 195s m = 0 195s n = 0 195s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 195s if m1!=0: 195s continue 195s 195s m = drel_runtime.aug_add(m,1) 195s 195s n = drel_runtime.aug_add(n,1) 195s 195s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 195s 195s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 195s 195s while True: 195s connect = "no" 195s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 195s if m2!=m: 195s continue 195s 195s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 195s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 195s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 195s print('names in cat = %s' % repr(__pyallitems)) 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('names in cat -> %s' % repr(__pycitems)) 195s if len(__pycitems)==0: 195s __pydummy = ciffile['_space_group_symop.id'] 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('After category creation, names in cat ->' + repr(__pycitems)) 195s 195s __loop_range2 = range(len(ciffile[__pycitems[0]])) 195s for ns in __loop_range2: 195s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 195s bxyz,tran = Closest( axyz,a2,ciffile) 195s 195s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 195s 195s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 195s 195s if d>dmin and d", 'SyntaxError()') 195s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 195s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 195s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 195s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 195s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 195s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 195s tok = call_errorfunc(self.errorfunc, errtoken, self) 195s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 195s r = errorfunc(token) 195s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 195s raise SyntaxError 195s None 195s Target id: _space_group_symop.rt 195s Target id: _atom_sites_fract_transform.vector 195s Found explicit loop category alias: t for atom_sites_fract_transform 195s Target id: _refln.intensity_calc 195s Target id: _atom_type_scat.dispersion_imag 195s Found explicit loop category alias: q for atom_type_scat 195s Target id: _refln.a_calc 195s Target id: _atom_type.number_in_cell 195s Found explicit loop category alias: t for atom_type 195s Target id: _atom_type_scat.cromer_mann_coeffs 195s Found explicit loop category alias: t for atom_type_scat 195s Target id: _cell.reciprocal_length_b 195s Target id: _model_site.adp_matrix_beta 195s Found explicit loop category alias: m for model_site 195s Set sub_subject to atom_site 195s Set sub_subject to space_group_symop 195s Target id: _cell.reciprocal_angle_beta 195s Found explicit loop category alias: c for cell 195s Target id: _cell.reciprocal_length_a 195s Target id: _geom_hbond.distance_ha 195s Found explicit loop category alias: g for geom_hbond 195s Found category used as item tag: subscribing 195s Set sub_subject to atom_site 195s Found category used as item tag: subscribing 195s Set sub_subject to atom_site 195s Target id: _exptl_crystal.f_000 195s Target id: _cell.reciprocal_angle_gamma 195s Found explicit loop category alias: c for cell 195s Target id: _refln.sin_theta_over_lambda 195s Found explicit loop category alias: r for refln 195s Target id: _diffrn_orient_refln.hkl 195s Found explicit loop category alias: a for diffrn_orient_refln 195s Target id: _cell.reciprocal_vector_c 195s Found explicit loop category alias: c for cell 195s Target id: _space_group.crystal_system 195s Target id: _atom_sites_fract_transform.matrix 195s Found explicit loop category alias: a for atom_sites_fract_transform 195s Target id: geom_contact 195s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 195s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 195s print('names in cat = %s' % repr(__pyallitems)) 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('names in cat -> %s' % repr(__pycitems)) 195s if len(__pycitems)==0: 195s __pydummy = ciffile['_model_site.label'] 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('After category creation, names in cat ->' + repr(__pycitems)) 195s 195s __loop_range1 = range(len(ciffile[__pycitems[0]])) 195s for __pi1 in __loop_range1: 195s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 195s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 195s 195s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 195s print('names in cat = %s' % repr(__pyallitems)) 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('names in cat -> %s' % repr(__pycitems)) 195s if len(__pycitems)==0: 195s __pydummy = ciffile['_model_site.label'] 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('After category creation, names in cat ->' + repr(__pycitems)) 195s 195s __loop_range2 = range(len(ciffile[__pycitems[0]])) 195s for __pi2 in __loop_range2: 195s if ciffile["_model_site.symop"][__pi2]!='1_555': 195s continue 195s 195s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 195s 195s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 195s 195s label = ciffile["_model_site.label"][__pi2] 195s 195s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 195s print('names in cat = %s' % repr(__pyallitems)) 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('names in cat -> %s' % repr(__pycitems)) 195s if len(__pycitems)==0: 195s __pydummy = ciffile['_space_group_symop.id'] 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('After category creation, names in cat ->' + repr(__pycitems)) 195s 195s __loop_range3 = range(len(ciffile[__pycitems[0]])) 195s for ns in __loop_range3: 195s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 195s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 195s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 195s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 195s tran = list( StarList([i,j,k])) 195s bxyz = drel_runtime.drel_add(axyz,tran) 195s 195s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 195s 195s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 195s 195s if dradc: 195s continue 195s 195s 195s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 195s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 195s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 195s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 195s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 195s 195s 195s 195s 195s 195s 195s 195s 195s 195s 195s 195s 195s Target id: _exptl_crystal.colour 195s Target id: _cell.reciprocal_vector_a 195s Found explicit loop category alias: c for cell 195s Target id: _atom_sites_cartn_transform.mat_31 195s Target id: _refln.f_squared_meas_su 195s Target id: _cell.vector_a 195s Target id: _reflns_shell.d_res_limits 195s Found explicit loop category alias: s for reflns_shell 195s Target id: _refine_diff.density_rms 195s Target id: _atom_sites_cartn_transform.matrix 195s Target id: _atom_site_aniso.matrix_b 195s Found explicit loop category alias: a for atom_site_aniso 195s Target id: _geom_angle.value 195s Found explicit loop category alias: a for geom_angle 195s Found category used as item tag: subscribing 195s Set sub_subject to atom_site 195s Target id: _refln.f_meas 195s Target id: _refln.hkl 195s Found explicit loop category alias: r for refln 195s Target id: _refln.f_complex 195s Found explicit loop category alias: r for refln 195s Found category used as item tag: subscribing 195s Set sub_subject to atom_type_scat 195s Target id: _refine_ls.f_calc_precision 195s Target id: _diffrn_refln.hkl 195s Found explicit loop category alias: a for diffrn_refln 195s Target id: _space_group.multiplicity 195s Target id: _atom_type.key 195s Target id: _atom_sites_cartn_transform.mat_33 195s Target id: _model_site.fract_xyz 195s Found explicit loop category alias: m for model_site 195s Found category used as item tag: subscribing 195s Set sub_subject to atom_site 195s Target id: _refln.f_squared_calc 195s Target id: _atom_site_aniso.matrix_u 195s Found explicit loop category alias: a for atom_site_aniso 195s Target id: _atom_site.cartn_xyz 195s Found explicit loop category alias: a for atom_site 195s Target id: _atom_site_aniso.type_symbol 195s Target id: _refln.f_calc 195s Target id: _refine_ls.r_factor_all 195s Target id: _atom_sites_cartn_transform.mat_21 195s Target id: _model_site.radius_contact 195s Found explicit loop category alias: m for model_site 195s Found category used as item tag: subscribing 195s Set sub_subject to atom_type 195s Target id: _cell.atomic_mass 195s Target id: _geom_bond.distance 195s Found explicit loop category alias: b for geom_bond 195s Found category used as item tag: subscribing 195s Set sub_subject to atom_site 195s Target id: _atom_sites_cartn_transform.mat_13 195s Target id: _atom_sites_cartn_transform.vector 195s Target id: _geom_hbond.angle_dha 195s Found explicit loop category alias: a for geom_hbond 195s Found category used as item tag: subscribing 195s Set sub_subject to atom_site 195s Target id: _model_site.type_symbol 195s Target id: _atom_site.fract_xyz 195s Found explicit loop category alias: a for atom_site 195s Target id: _cell.reciprocal_metric_tensor 195s Found explicit loop category alias: c for cell 195s Target id: _refln.phase_calc 195s Target id: _cell.orthogonal_matrix 195s Found explicit loop category alias: c for cell 195s Target id: _diffrn_reflns_transf_matrix.tij 195s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 195s Target id: _refine_diff.density_min 195s Target id: _model_site.radius_bond 195s Found explicit loop category alias: m for model_site 195s Found category used as item tag: subscribing 195s Set sub_subject to atom_type 195s Target id: _atom_type_scat.hi_ang_fox_coeffs 195s Found explicit loop category alias: t for atom_type_scat 195s Target id: _space_group_symop.id 195s Target id: _atom_site.type_symbol 195s Target id: _refln.a_meas 195s Target id: _space_group_symop.t 195s Target id: _atom_sites_cartn_transform.mat_12 195s Target id: _diffrn_standard_refln.hkl 195s Found explicit loop category alias: d for diffrn_standard_refln 195s Target id: _atom_site.site_symmetry_multiplicity 195s Found explicit loop category alias: a for atom_site 195s Target id: _reflns.limit_max 195s Found explicit loop category alias: t for reflns 195s Target id: _diffrn_reflns.limit_max 195s Found explicit loop category alias: t for diffrn_reflns 195s Target id: _atom_site.tensor_beta 195s Found explicit loop category alias: a for atom_site 195s Target id: _refine_diff.density_max 195s Target id: _refln.d_spacing 195s Target id: atom_type 195s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 195s typelist = list() 195s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 195s print('names in cat = %s' % repr(__pyallitems)) 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('names in cat -> %s' % repr(__pycitems)) 195s if len(__pycitems)==0: 195s __pydummy = ciffile['_atom_site.label'] 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('After category creation, names in cat ->' + repr(__pycitems)) 195s 195s __loop_range1 = range(len(ciffile[__pycitems[0]])) 195s for __pi1 in __loop_range1: 195s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 195s if type not in typelist: 195s typelist = drel_runtime.aug_append(typelist,type) 195s 195s 195s 195s for type in copy(typelist): 195s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 195s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 195s 195s 195s 195s Target id: geom_bond 195s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 195s dmin = ciffile['_geom.bond_distance_min'] 195s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 195s print('names in cat = %s' % repr(__pyallitems)) 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('names in cat -> %s' % repr(__pycitems)) 195s if len(__pycitems)==0: 195s __pydummy = ciffile['_model_site.label'] 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('After category creation, names in cat ->' + repr(__pycitems)) 195s 195s __loop_range1 = range(len(ciffile[__pycitems[0]])) 195s for i in __loop_range1: 195s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 195s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 195s print('names in cat = %s' % repr(__pyallitems)) 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('names in cat -> %s' % repr(__pycitems)) 195s if len(__pycitems)==0: 195s __pydummy = ciffile['_model_site.label'] 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('After category creation, names in cat ->' + repr(__pycitems)) 195s 195s __loop_range2 = range(len(ciffile[__pycitems[0]])) 195s for j in __loop_range2: 195s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 195s continue 195s 195s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 195s 195s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 195s continue 195s 195s 195s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 195s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 195s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 195s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 195s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 195s 195s 195s 195s 195s 195s 195s Target id: _geom_hbond.distance_da 195s Found explicit loop category alias: g for geom_hbond 195s Found category used as item tag: subscribing 195s Set sub_subject to atom_site 195s Found category used as item tag: subscribing 195s Set sub_subject to atom_site 195s Target id: _exptl_crystal_face.hkl 195s Found explicit loop category alias: f for exptl_crystal_face 195s Target id: _space_group_symop.r 195s Target id: _cell.metric_tensor 195s Found explicit loop category alias: c for cell 195s Target id: _space_group_symop.seitz_matrix 195s Target id: _atom_sites_cartn_transform.mat_22 195s Target id: geom_angle 195s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 195s dmin = ciffile['_geom.bond_distance_min'] 195s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 195s print('names in cat = %s' % repr(__pyallitems)) 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('names in cat -> %s' % repr(__pycitems)) 195s if len(__pycitems)==0: 195s __pydummy = ciffile['_model_site.label'] 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('After category creation, names in cat ->' + repr(__pycitems)) 195s 195s __loop_range1 = range(len(ciffile[__pycitems[0]])) 195s for i in __loop_range1: 195s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 195s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 195s print('names in cat = %s' % repr(__pyallitems)) 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('names in cat -> %s' % repr(__pycitems)) 195s if len(__pycitems)==0: 195s __pydummy = ciffile['_model_site.label'] 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('After category creation, names in cat ->' + repr(__pycitems)) 195s 195s __loop_range2 = range(len(ciffile[__pycitems[0]])) 195s for j in __loop_range2: 195s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 195s continue 195s 195s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 195s 195s d1 = numpy.linalg.norm( v1) 195s 195s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 195s continue 195s 195s 195s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 195s 195s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 195s print('names in cat = %s' % repr(__pyallitems)) 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('names in cat -> %s' % repr(__pycitems)) 195s if len(__pycitems)==0: 195s __pydummy = ciffile['_model_site.label'] 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('After category creation, names in cat ->' + repr(__pycitems)) 195s 195s __loop_range3 = range(len(ciffile[__pycitems[0]])) 195s __loop_range3 = [a for a in __loop_range3 if a > j] 195s for k in __loop_range3: 195s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 195s continue 195s 195s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 195s 195s d2 = numpy.linalg.norm( v2) 195s 195s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 195s continue 195s 195s 195s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 195s 195s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 195s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 195s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 195s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 195s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 195s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 195s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 195s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 195s 195s 195s 195s 195s 195s 195s 195s 195s Target id: _refln.form_factor_table 195s Found explicit loop category alias: r for refln 195s 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 }'] 195s 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 }'] 195s 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 }"] 195s 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 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 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 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 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 '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 '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 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 '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 _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 197s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 197s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 197s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 197s Keyed packet: ['O', '0', '15.999', '12'] 197s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 197s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 197s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 197s _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'] 197s Keyed packet: ['O', '.047', '.032', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 197s All recursive calls will set allow_defaults to False 197s Recursion watch: call stack: ['_atom_type.radius_bond'] 197s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 197s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 197s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 197s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.oxidation_number', '_atom_type.atomic_mass'] 197s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 197s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 197s Turning [0.74, 0.77, 0.37] into string 197s 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']} 197s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 197s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 197s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 197s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 197s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 197s Turning [0.74, 0.77, 0.37] into string 197s Compound keyed packet: ['O', '0', '15.999', '12', 0.74] 197s CIF_CORE3.0.06 is a DDLm dictionary 197s Import mode All applied to following frames 197s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 197s COM_VAL1.4.05 is a DDLm dictionary 197s Import mode All applied to following frames 197s [] 197s Loopable cats:[] 197s Expansion list:{} 197s Expansion cat/obj values: {} 197s Keys for categories{} 197s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 197s TEMPL_ATTR1.4.08 is a DDLm dictionary 197s Import mode All applied to following frames 197s [] 197s Loopable cats:[] 197s Expansion list:{} 197s Expansion cat/obj values: {} 197s Keys for categories{} 197s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 197s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 197s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 197s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 197s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 197s Doing full dictionary initialisation 197s Target id: _geom_contact.distance 197s Found explicit loop category alias: c for geom_contact 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_site 197s Target id: _cell.vector_b 197s Target id: _cell_measurement_refln.hkl 197s Found explicit loop category alias: c for cell_measurement_refln 197s Target id: model_site 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_type 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_type 197s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 197s atomlist = list() 197s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 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['_atom_site.label'] 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 axyz = ciffile["_atom_site.fract_xyz"][__pi1] 197s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 197s 197s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 197s 197s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 197s 197s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 197s 197s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 197s 197s 197s molelist = list() 197s dmin = ciffile['_geom.bond_distance_min'] 197s m = 0 197s n = 0 197s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 197s if m1!=0: 197s continue 197s 197s m = drel_runtime.aug_add(m,1) 197s 197s n = drel_runtime.aug_add(n,1) 197s 197s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 197s 197s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 197s 197s while True: 197s connect = "no" 197s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 197s if m2!=m: 197s continue 197s 197s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 197s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 197s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 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['_space_group_symop.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 ns in __loop_range2: 197s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 197s bxyz,tran = Closest( axyz,a2,ciffile) 197s 197s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 197s 197s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 197s 197s if d>dmin and d", 'SyntaxError()') 197s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 197s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 197s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 197s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 197s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 197s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 197s tok = call_errorfunc(self.errorfunc, errtoken, self) 197s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 197s r = errorfunc(token) 197s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 197s raise SyntaxError 197s None 197s Target id: _space_group_symop.rt 197s Target id: _atom_sites_fract_transform.vector 197s Found explicit loop category alias: t for atom_sites_fract_transform 197s Target id: _refln.intensity_calc 197s Target id: _atom_type_scat.dispersion_imag 197s Found explicit loop category alias: q for atom_type_scat 197s Target id: _refln.a_calc 197s Target id: _atom_type.number_in_cell 197s Found explicit loop category alias: t for atom_type 197s Target id: _atom_type_scat.cromer_mann_coeffs 197s Found explicit loop category alias: t for atom_type_scat 197s Target id: _cell.reciprocal_length_b 197s Target id: _model_site.adp_matrix_beta 197s Found explicit loop category alias: m for model_site 197s Set sub_subject to atom_site 197s Set sub_subject to space_group_symop 197s Target id: _cell.reciprocal_angle_beta 197s Found explicit loop category alias: c for cell 197s Target id: _cell.reciprocal_length_a 197s Target id: _geom_hbond.distance_ha 197s Found explicit loop category alias: g for geom_hbond 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_site 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_site 197s Target id: _exptl_crystal.f_000 197s Target id: _cell.reciprocal_angle_gamma 197s Found explicit loop category alias: c for cell 197s Target id: _refln.sin_theta_over_lambda 197s Found explicit loop category alias: r for refln 197s Target id: _diffrn_orient_refln.hkl 197s Found explicit loop category alias: a for diffrn_orient_refln 197s Target id: _cell.reciprocal_vector_c 197s Found explicit loop category alias: c for cell 197s Target id: _space_group.crystal_system 197s Target id: _atom_sites_fract_transform.matrix 197s Found explicit loop category alias: a for atom_sites_fract_transform 197s Target id: geom_contact 197s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 197s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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['_model_site.label'] 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 rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 197s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 197s 197s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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['_model_site.label'] 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["_model_site.symop"][__pi2]!='1_555': 197s continue 197s 197s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 197s 197s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 197s 197s label = ciffile["_model_site.label"][__pi2] 197s 197s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 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['_space_group_symop.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 ns in __loop_range3: 197s 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]) 197s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 197s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 197s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 197s tran = list( StarList([i,j,k])) 197s bxyz = drel_runtime.drel_add(axyz,tran) 197s 197s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 197s 197s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 197s 197s if dradc: 197s continue 197s 197s 197s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 197s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 197s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 197s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 197s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 197s 197s 197s 197s 197s 197s 197s 197s 197s 197s 197s 197s 197s Target id: _exptl_crystal.colour 197s Target id: _cell.reciprocal_vector_a 197s Found explicit loop category alias: c for cell 197s Target id: _atom_sites_cartn_transform.mat_31 197s Target id: _refln.f_squared_meas_su 197s Target id: _cell.vector_a 197s Target id: _reflns_shell.d_res_limits 197s Found explicit loop category alias: s for reflns_shell 197s Target id: _refine_diff.density_rms 197s Target id: _atom_sites_cartn_transform.matrix 197s Target id: _atom_site_aniso.matrix_b 197s Found explicit loop category alias: a for atom_site_aniso 197s Target id: _geom_angle.value 197s Found explicit loop category alias: a for geom_angle 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_site 197s Target id: _refln.f_meas 197s Target id: _refln.hkl 197s Found explicit loop category alias: r for refln 197s Target id: _refln.f_complex 197s Found explicit loop category alias: r for refln 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_type_scat 197s Target id: _refine_ls.f_calc_precision 197s Target id: _diffrn_refln.hkl 197s Found explicit loop category alias: a for diffrn_refln 197s Target id: _space_group.multiplicity 197s Target id: _atom_type.key 197s Target id: _atom_sites_cartn_transform.mat_33 197s Target id: _model_site.fract_xyz 197s Found explicit loop category alias: m for model_site 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_site 197s Target id: _refln.f_squared_calc 197s Target id: _atom_site_aniso.matrix_u 197s Found explicit loop category alias: a for atom_site_aniso 197s Target id: _atom_site.cartn_xyz 197s Found explicit loop category alias: a for atom_site 197s Target id: _atom_site_aniso.type_symbol 197s Target id: _refln.f_calc 197s Target id: _refine_ls.r_factor_all 197s Target id: _atom_sites_cartn_transform.mat_21 197s Target id: _model_site.radius_contact 197s Found explicit loop category alias: m for model_site 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_type 197s Target id: _cell.atomic_mass 197s Target id: _geom_bond.distance 197s Found explicit loop category alias: b for geom_bond 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_site 197s Target id: _atom_sites_cartn_transform.mat_13 197s Target id: _atom_sites_cartn_transform.vector 197s Target id: _geom_hbond.angle_dha 197s Found explicit loop category alias: a for geom_hbond 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_site 197s Target id: _model_site.type_symbol 197s Target id: _atom_site.fract_xyz 197s Found explicit loop category alias: a for atom_site 197s Target id: _cell.reciprocal_metric_tensor 197s Found explicit loop category alias: c for cell 197s Target id: _refln.phase_calc 197s Target id: _cell.orthogonal_matrix 197s Found explicit loop category alias: c for cell 197s Target id: _diffrn_reflns_transf_matrix.tij 197s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 197s Target id: _refine_diff.density_min 197s Target id: _model_site.radius_bond 197s Found explicit loop category alias: m for model_site 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_type 197s Target id: _atom_type_scat.hi_ang_fox_coeffs 197s Found explicit loop category alias: t for atom_type_scat 197s Target id: _space_group_symop.id 197s Target id: _atom_site.type_symbol 197s Target id: _refln.a_meas 197s Target id: _space_group_symop.t 197s Target id: _atom_sites_cartn_transform.mat_12 197s Target id: _diffrn_standard_refln.hkl 197s Found explicit loop category alias: d for diffrn_standard_refln 197s Target id: _atom_site.site_symmetry_multiplicity 197s Found explicit loop category alias: a for atom_site 197s Target id: _reflns.limit_max 197s Found explicit loop category alias: t for reflns 197s Target id: _diffrn_reflns.limit_max 197s Found explicit loop category alias: t for diffrn_reflns 197s Target id: _atom_site.tensor_beta 197s Found explicit loop category alias: a for atom_site 197s Target id: _refine_diff.density_max 197s Target id: _refln.d_spacing 197s Target id: atom_type 197s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 197s typelist = list() 197s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 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['_atom_site.label'] 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 type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 197s if type not in typelist: 197s typelist = drel_runtime.aug_append(typelist,type) 197s 197s 197s 197s for type in copy(typelist): 197s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 197s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 197s 197s 197s 197s Target id: geom_bond 197s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 197s dmin = ciffile['_geom.bond_distance_min'] 197s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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['_model_site.label'] 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 i in __loop_range1: 197s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 197s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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['_model_site.label'] 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 j in __loop_range2: 197s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 197s continue 197s 197s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 197s 197s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 197s continue 197s 197s 197s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 197s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 197s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 197s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 197s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 197s 197s 197s 197s 197s 197s 197s Target id: _geom_hbond.distance_da 197s Found explicit loop category alias: g for geom_hbond 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_site 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_site 197s Target id: _exptl_crystal_face.hkl 197s Found explicit loop category alias: f for exptl_crystal_face 197s Target id: _space_group_symop.r 197s Target id: _cell.metric_tensor 197s Found explicit loop category alias: c for cell 197s Target id: _space_group_symop.seitz_matrix 197s Target id: _atom_sites_cartn_transform.mat_22 197s Target id: geom_angle 197s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 197s dmin = ciffile['_geom.bond_distance_min'] 197s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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['_model_site.label'] 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 i in __loop_range1: 197s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 197s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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['_model_site.label'] 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 j in __loop_range2: 197s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 197s continue 197s 197s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 197s 197s d1 = numpy.linalg.norm( v1) 197s 197s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 197s continue 197s 197s 197s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 197s 197s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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['_model_site.label'] 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 __loop_range3 = [a for a in __loop_range3 if a > j] 197s for k in __loop_range3: 197s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 197s continue 197s 197s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 197s 197s d2 = numpy.linalg.norm( v2) 197s 197s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 197s continue 197s 197s 197s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 197s 197s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 197s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 197s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 197s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 197s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 197s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 197s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 197s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 197s 197s 197s 197s 197s 197s 197s 197s 197s Target id: _refln.form_factor_table 197s Found explicit loop category alias: r for refln 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 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 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 SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 198s Keyed packet: ['Evaluation', "\n Function 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 }"] 198s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 198s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 198s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 198s def SeitzFromJones (j,ciffile): 198s joneschrs = "123456xyz/,+- " 198s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 198s 198s axis = 0 198s 198s sign = 1 198s 198s inum = 0 198s 198s for i in range(0,numpy.subtract(len( j),1)+1,1): 198s c = j[i] 198s if c not in joneschrs: 198s print( 'illegal char in symmetry xyz') 198s 198s 198s if c==' ': 198s continue 198s 198s 198s if c==',': 198s axis = drel_runtime.aug_add(axis,1) 198s inum = 0 198s 198s sign = 1 198s 198s 198s elif c=='+': 198s sign = drel_runtime.drel_dot(+1,1) 198s 198s elif c=='-': 198s sign = drel_runtime.drel_dot(-1,1) 198s 198s elif c=='x': 198s s[axis,0] = sign 198s 198s elif c=='y': 198s s[axis,1] = sign 198s 198s elif c=='z': 198s s[axis,2] = sign 198s 198s else: 198s if inum==0: 198s m = int( c) 198s 198s if inum==1 and c!='/': 198s print( 'illegal num in symmetry xyz') 198s 198s 198s if inum==2: 198s n = int( c) 198s if n==5: 198s print( 'illegal translation in symmetry xyz') 198s 198s 198s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 198s 198s sign = 1 198s 198s 198s 198s inum = drel_runtime.aug_add(inum,1) 198s 198s 198s 198s 198s 198s SeitzFromJones = s 198s 198s 198s return SeitzFromJones 198s 198s Set sub_subject to space_group_symop 198s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 198s def SymEquiv (c,x,ciffile): 198s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 198s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 198s 198s 198s return SymEquiv 198s 198s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 198s def Symop (n,t,ciffile): 198s d = drel_runtime.drel_add(t,5) 198s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 198s 198s 198s return Symop 198s 198s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 198s def SymKey (s,ciffile): 198s if s=='.': 198s n = 1 198s 198s else: 198s n = int( s[0]) 198s 198s SymKey = n 198s 198s 198s return SymKey 198s 198s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 198s def AtomType (s,ciffile): 198s m = len( s) 198s n = 1 198s 198s if m>1 and s[1] not in '0123456789': 198s n = 2 198s 198s 198s if m>2 and s[2] in '+-': 198s n = 3 198s 198s 198s if m>3 and s[3] in '+-': 198s n = 4 198s 198s 198s AtomType = s[0:n] 198s 198s 198s return AtomType 198s 198s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 198s def SymLat (s,ciffile): 198s if s[0]==' ': 198s v = StarList([5,5,5]) 198s 198s else: 198s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 198s 198s SymLat = numpy.subtract(v,5) 198s 198s 198s return SymLat 198s 198s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 198s def Closest (v,w,ciffile): 198s d = numpy.subtract(v,w) 198s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 198s 198s Closest = list( [drel_runtime.drel_add(v,t),t]) 198s 198s 198s return Closest 198s 198s demo_dic0.1.1 is a DDLm dictionary 198s Import mode All applied to following frames 198s [] 198s Loopable cats:['array_element_size', 'diffrn_detector_axis', 'goniometer_axis', 'diffrn_radiation_wavelength', 'array_intensities', 'diffrn_detector', 'diffrn_radiation', 'array_structure_list_section', 'diffrn_refln', 'array_structure', 'diffrn_scan_frame', 'diffrn_scan', 'diffrn_detector_monolithic', 'axis', 'diffrn_measurement_axis', 'diffrn_scan_frame_axis', 'diffrn_scan_axis', 'diffrn_scan_simple_frames', 'diffrn_scan_simple', 'simple_array_axis', 'array_structure_list_axis', 'array_data', 'scan_array_data', 'diffrn_detector_element', 'array_structure_list', 'diffrn_scan_frame_monitor', 'diffrn_measurement', 'diffrn_data_frame', 'detector_axis', 'full_frame', 'simple_data_axis', 'diffrn_detector_monolithic_element'] 198s Expansion list:{} 198s Expansion cat/obj values: {} 198s Keys for categories{'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'detector_axis': [['_detector_axis.id']], 'full_frame': [['_full_frame.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']]} 198s Doing full dictionary initialisation 198s Target id: _simple_array_axis.offset_convention2 198s Found explicit loop category alias: saa for simple_array_axis 198s Target id: _diffrn_scan.number_of_scanned_axes 198s Found explicit loop category alias: ds for diffrn_scan 198s Target id: _axis.vector 198s Target id: _full_frame.id 198s Target id: _diffrn_scan_frame.key 198s Target id: _diffrn_scan.number_of_detectors 198s Target id: _diffrn_data_frame.key 198s Found explicit loop category alias: ddf for diffrn_data_frame 198s Target id: _axis.offset 198s Target id: _scan_array_data.array_data 198s Found explicit loop category alias: sad for scan_array_data 198s Set sub_subject to diffrn_scan 198s Set sub_subject to diffrn_scan_frame 198s Set sub_subject to full_frame 198s Set sub_subject to array_data 198s Target id: _diffrn_scan.frame_id_start 198s Found explicit loop category alias: ds for diffrn_scan 198s Target id: diffrn_scan_frame 198s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 198s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 198s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 198s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 198s 198s 198s 198s Target id: _simple_array_axis.vector_convention2 198s Found explicit loop category alias: saa for simple_array_axis 198s Target id: _diffrn_data_frame.detector_element_key 198s Target id: _diffrn_detector_element.key 198s Target id: _diffrn_scan_simple_frames.id 198s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 198s Target id: _array_structure_list_axis.id 198s Target id: _axis.offset_convention2 198s Target id: _diffrn_detector.number_of_elements 198s Found explicit loop category alias: dd for diffrn_detector 198s Target id: _axis.vector[2] 198s Target id: diffrn_scan_simple_frames 198s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 198s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 198s print('names in cat = %s' % repr(__pyallitems)) 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('names in cat -> %s' % repr(__pycitems)) 198s if len(__pycitems)==0: 198s __pydummy = ciffile['_scan_array_data.scan_id'] 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('After category creation, names in cat ->' + repr(__pycitems)) 198s 198s __loop_range1 = range(len(ciffile[__pycitems[0]])) 198s for __pi1 in __loop_range1: 198s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 198s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 198s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 198s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 198s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 198s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 198s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 198s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 198s 198s 198s 198s 198s Target id: _axis.vector_convention2 198s Target id: simple_array_axis 198s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 198s seen_sets = list() 198s seen_axes = list() 198s coupled_sets = list() 198s __pyallitems = {'_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment'} 198s print('names in cat = %s' % repr(__pyallitems)) 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('names in cat -> %s' % repr(__pycitems)) 198s if len(__pycitems)==0: 198s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('After category creation, names in cat ->' + repr(__pycitems)) 198s 198s __loop_range1 = range(len(ciffile[__pycitems[0]])) 198s for __pi1 in __loop_range1: 198s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 198s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 198s 198s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 198s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 198s 198s else: 198s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 198s 198s 198s 198s coupled_axes = list() 198s __pyallitems = {'_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment'} 198s print('names in cat = %s' % repr(__pyallitems)) 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('names in cat -> %s' % repr(__pycitems)) 198s if len(__pycitems)==0: 198s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('After category creation, names in cat ->' + repr(__pycitems)) 198s 198s __loop_range2 = range(len(ciffile[__pycitems[0]])) 198s for __pi2 in __loop_range2: 198s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 198s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 198s 198s 198s __pyallitems = {'_axis.equipment', '_axis.vector', '_axis.rotation', '_axis.type', '_axis.depends_on', '_axis.id', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector_convention2', '_axis.offset_convention2', '_axis.vector[3]', '_axis.vector[1]', '_axis.offset[3]', '_axis.system', '_axis.offset[2]', '_axis.key', '_axis.offset', '_axis.rotation_axis', '_axis.equipment_component'} 198s print('names in cat = %s' % repr(__pyallitems)) 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('names in cat -> %s' % repr(__pycitems)) 198s if len(__pycitems)==0: 198s __pydummy = ciffile['_axis.id'] 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('After category creation, names in cat ->' + repr(__pycitems)) 198s 198s __loop_range2 = range(len(ciffile[__pycitems[0]])) 198s for __pi2 in __loop_range2: 198s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 198s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 198s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 198s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 198s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 198s 198s 198s 198s 198s Target id: _diffrn_scan_axis.key 198s Target id: _axis.key 198s Target id: _diffrn_detector_monolithic_element.key 198s Target id: _full_frame.scan_id 198s Target id: array_data 198s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 198s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id'} 198s print('names in cat = %s' % repr(__pyallitems)) 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('names in cat -> %s' % repr(__pycitems)) 198s if len(__pycitems)==0: 198s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('After category creation, names in cat ->' + repr(__pycitems)) 198s 198s __loop_range2 = range(len(ciffile[__pycitems[0]])) 198s for __pi2 in __loop_range2: 198s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 198s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 198s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 198s 198s 198s 198s 198s Target id: scan_array_data 198s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 198s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 198s print('names in cat = %s' % repr(__pyallitems)) 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('names in cat -> %s' % repr(__pycitems)) 198s if len(__pycitems)==0: 198s __pydummy = ciffile['_'] 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('After category creation, names in cat ->' + repr(__pycitems)) 198s 198s __loop_range1 = range(len(ciffile[__pycitems[0]])) 198s for __pi1 in __loop_range1: 198s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 198s 198s 198s 198s Target id: _diffrn_scan_simple.axis_id 198s Found explicit loop category alias: dss for diffrn_scan_simple 198s Target id: _axis.vector[3] 198s Target id: _axis.vector[1] 198s Target id: _full_frame.frame_id 198s Target id: _array_structure_list.id 198s Target id: simple_data_axis 198s Set sub_subject to diffrn_scan 198s Set sub_subject to full_frame 198s Set sub_subject to diffrn_scan_simple 198s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 198s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 198s print('names in cat = %s' % repr(__pyallitems)) 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('names in cat -> %s' % repr(__pycitems)) 198s if len(__pycitems)==0: 198s __pydummy = ciffile['_scan_array_data.scan_id'] 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('After category creation, names in cat ->' + repr(__pycitems)) 198s 198s __loop_range1 = range(len(ciffile[__pycitems[0]])) 198s for __pi1 in __loop_range1: 198s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 198s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 198s 198s frame_key = StarList([scan_id,one_frame_id]) 198s 198s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 198s 198s maxprec = 0 198s 198s __pyallitems = {'_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.array_id', '_array_structure_list.axis_set_id', '_array_structure_list.direction', '_array_structure_list.id'} 198s print('names in cat = %s' % repr(__pyallitems)) 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('names in cat -> %s' % repr(__pycitems)) 198s if len(__pycitems)==0: 198s __pydummy = ciffile['_array_structure_list.array_id'] 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('After category creation, names in cat ->' + repr(__pycitems)) 198s 198s __loop_range2 = range(len(ciffile[__pycitems[0]])) 198s for __pi2 in __loop_range2: 198s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 198s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 198s precedence = ciffile["_array_structure_list.precedence"][__pi2] 198s 198s maxprec = max( StarList([maxprec,precedence])) 198s 198s __pyallitems = {'_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment'} 198s print('names in cat = %s' % repr(__pyallitems)) 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('names in cat -> %s' % repr(__pycitems)) 198s if len(__pycitems)==0: 198s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('After category creation, names in cat ->' + repr(__pycitems)) 198s 198s __loop_range3 = range(len(ciffile[__pycitems[0]])) 198s for __pi3 in __loop_range3: 198s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 198s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 198s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 198s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 198s 198s 198s 198s 198s 198s 198s 198s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 198s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 198s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 198s 198s 198s 198s 198s All recursive calls will set allow_defaults to False 198s Recursion watch: call stack: ['_diffrn_detector.id'] 198s Aliases for _diffrn_detector.id: [] 198s **Now populating category diffrn_detector from pulled-back category ['diffrn_detector_monolithic'] 198s Source dataname set: {'id'} 198s Target dataname set: {'make', 'number_of_elements', 'gain_setting', 'description', 'diffrn_id', 'layer_thickness', 'id', 'number_of_axes'} 198s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detectorset() 198s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 198s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 198s Now storing {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 198s Adding _diffrn_detector.id, found pre-existing names: [] 198s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 198s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 199s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457']. 199s 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']} 199s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id'] 199s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 199s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 199s Turning [1] into string 199s 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']} 199s Fixing item order for [] 199s **Tried pullbacks, obtained for diffrn_detector {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 199s Set _diffrn_detector.id to derived value ['ADSCQ210-SN457'] 199s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 199s Turning [1] into string 199s q,r = ['ADSCQ210-SN457'] , [1] 199s CIF_CORE3.0.06 is a DDLm dictionary 199s Import mode All applied to following frames 200s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 200s COM_VAL1.4.05 is a DDLm dictionary 200s Import mode All applied to following frames 200s [] 200s Loopable cats:[] 200s Expansion list:{} 200s Expansion cat/obj values: {} 200s Keys for categories{} 200s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 200s TEMPL_ATTR1.4.08 is a DDLm dictionary 200s Import mode All applied to following frames 200s [] 200s Loopable cats:[] 200s Expansion list:{} 200s Expansion cat/obj values: {} 200s Keys for categories{} 200s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 200s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 200s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 200s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 200s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 200s Doing full dictionary initialisation 200s Target id: _geom_contact.distance 200s Found explicit loop category alias: c for geom_contact 200s Found category used as item tag: subscribing 200s Set sub_subject to atom_site 200s Target id: _cell.vector_b 200s Target id: _cell_measurement_refln.hkl 200s Found explicit loop category alias: c for cell_measurement_refln 200s Target id: model_site 200s Found category used as item tag: subscribing 200s Set sub_subject to atom_type 200s Found category used as item tag: subscribing 200s Set sub_subject to atom_type 200s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 200s atomlist = list() 200s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_atom_site.label'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range1 = range(len(ciffile[__pycitems[0]])) 200s for __pi1 in __loop_range1: 200s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 200s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 200s 200s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 200s 200s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 200s 200s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 200s 200s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 200s 200s 200s molelist = list() 200s dmin = ciffile['_geom.bond_distance_min'] 200s m = 0 200s n = 0 200s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 200s if m1!=0: 200s continue 200s 200s m = drel_runtime.aug_add(m,1) 200s 200s n = drel_runtime.aug_add(n,1) 200s 200s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 200s 200s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 200s 200s while True: 200s connect = "no" 200s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 200s if m2!=m: 200s continue 200s 200s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 200s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 200s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_space_group_symop.id'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range2 = range(len(ciffile[__pycitems[0]])) 200s for ns in __loop_range2: 200s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 200s bxyz,tran = Closest( axyz,a2,ciffile) 200s 200s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 200s 200s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 200s 200s if d>dmin and d", 'SyntaxError()') 200s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 200s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 200s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 200s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 200s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 200s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 200s tok = call_errorfunc(self.errorfunc, errtoken, self) 200s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 200s r = errorfunc(token) 200s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 200s raise SyntaxError 200s None 200s Target id: _space_group_symop.rt 200s Target id: _atom_sites_fract_transform.vector 200s Found explicit loop category alias: t for atom_sites_fract_transform 200s Target id: _refln.intensity_calc 200s Target id: _atom_type_scat.dispersion_imag 200s Found explicit loop category alias: q for atom_type_scat 200s Target id: _refln.a_calc 200s Target id: _atom_type.number_in_cell 200s Found explicit loop category alias: t for atom_type 200s Target id: _atom_type_scat.cromer_mann_coeffs 200s Found explicit loop category alias: t for atom_type_scat 200s Target id: _cell.reciprocal_length_b 200s Target id: _model_site.adp_matrix_beta 200s Found explicit loop category alias: m for model_site 200s Set sub_subject to atom_site 200s Set sub_subject to space_group_symop 200s Target id: _cell.reciprocal_angle_beta 200s Found explicit loop category alias: c for cell 200s Target id: _cell.reciprocal_length_a 200s Target id: _geom_hbond.distance_ha 200s Found explicit loop category alias: g for geom_hbond 200s Found category used as item tag: subscribing 200s Set sub_subject to atom_site 200s Found category used as item tag: subscribing 200s Set sub_subject to atom_site 200s Target id: _exptl_crystal.f_000 200s Target id: _cell.reciprocal_angle_gamma 200s Found explicit loop category alias: c for cell 200s Target id: _refln.sin_theta_over_lambda 200s Found explicit loop category alias: r for refln 200s Target id: _diffrn_orient_refln.hkl 200s Found explicit loop category alias: a for diffrn_orient_refln 200s Target id: _cell.reciprocal_vector_c 200s Found explicit loop category alias: c for cell 200s Target id: _space_group.crystal_system 200s Target id: _atom_sites_fract_transform.matrix 200s Found explicit loop category alias: a for atom_sites_fract_transform 200s Target id: geom_contact 200s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 200s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_model_site.label'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range1 = range(len(ciffile[__pycitems[0]])) 200s for __pi1 in __loop_range1: 200s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 200s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 200s 200s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_model_site.label'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range2 = range(len(ciffile[__pycitems[0]])) 200s for __pi2 in __loop_range2: 200s if ciffile["_model_site.symop"][__pi2]!='1_555': 200s continue 200s 200s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 200s 200s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 200s 200s label = ciffile["_model_site.label"][__pi2] 200s 200s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_space_group_symop.id'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range3 = range(len(ciffile[__pycitems[0]])) 200s for ns in __loop_range3: 200s 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]) 200s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 200s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 200s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 200s tran = list( StarList([i,j,k])) 200s bxyz = drel_runtime.drel_add(axyz,tran) 200s 200s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 200s 200s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 200s 200s if dradc: 200s continue 200s 200s 200s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 200s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 200s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 200s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 200s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 200s 200s 200s 200s 200s 200s 200s 200s 200s 200s 200s 200s 200s Target id: _exptl_crystal.colour 200s Target id: _cell.reciprocal_vector_a 200s Found explicit loop category alias: c for cell 200s Target id: _atom_sites_cartn_transform.mat_31 200s Target id: _refln.f_squared_meas_su 200s Target id: _cell.vector_a 200s Target id: _reflns_shell.d_res_limits 200s Found explicit loop category alias: s for reflns_shell 200s Target id: _refine_diff.density_rms 200s Target id: _atom_sites_cartn_transform.matrix 200s Target id: _atom_site_aniso.matrix_b 200s Found explicit loop category alias: a for atom_site_aniso 200s Target id: _geom_angle.value 200s Found explicit loop category alias: a for geom_angle 200s Found category used as item tag: subscribing 200s Set sub_subject to atom_site 200s Target id: _refln.f_meas 200s Target id: _refln.hkl 200s Found explicit loop category alias: r for refln 200s Target id: _refln.f_complex 200s Found explicit loop category alias: r for refln 200s Found category used as item tag: subscribing 200s Set sub_subject to atom_type_scat 200s Target id: _refine_ls.f_calc_precision 200s Target id: _diffrn_refln.hkl 200s Found explicit loop category alias: a for diffrn_refln 200s Target id: _space_group.multiplicity 200s Target id: _atom_type.key 200s Target id: _atom_sites_cartn_transform.mat_33 200s Target id: _model_site.fract_xyz 200s Found explicit loop category alias: m for model_site 200s Found category used as item tag: subscribing 200s Set sub_subject to atom_site 200s Target id: _refln.f_squared_calc 200s Target id: _atom_site_aniso.matrix_u 200s Found explicit loop category alias: a for atom_site_aniso 200s Target id: _atom_site.cartn_xyz 200s Found explicit loop category alias: a for atom_site 200s Target id: _atom_site_aniso.type_symbol 200s Target id: _refln.f_calc 200s Target id: _refine_ls.r_factor_all 200s Target id: _atom_sites_cartn_transform.mat_21 200s Target id: _model_site.radius_contact 200s Found explicit loop category alias: m for model_site 200s Found category used as item tag: subscribing 200s Set sub_subject to atom_type 200s Target id: _cell.atomic_mass 200s Target id: _geom_bond.distance 200s Found explicit loop category alias: b for geom_bond 200s Found category used as item tag: subscribing 200s Set sub_subject to atom_site 200s Target id: _atom_sites_cartn_transform.mat_13 200s Target id: _atom_sites_cartn_transform.vector 200s Target id: _geom_hbond.angle_dha 200s Found explicit loop category alias: a for geom_hbond 200s Found category used as item tag: subscribing 200s Set sub_subject to atom_site 200s Target id: _model_site.type_symbol 200s Target id: _atom_site.fract_xyz 200s Found explicit loop category alias: a for atom_site 200s Target id: _cell.reciprocal_metric_tensor 200s Found explicit loop category alias: c for cell 200s Target id: _refln.phase_calc 200s Target id: _cell.orthogonal_matrix 200s Found explicit loop category alias: c for cell 200s Target id: _diffrn_reflns_transf_matrix.tij 200s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 200s Target id: _refine_diff.density_min 200s Target id: _model_site.radius_bond 200s Found explicit loop category alias: m for model_site 200s Found category used as item tag: subscribing 200s Set sub_subject to atom_type 200s Target id: _atom_type_scat.hi_ang_fox_coeffs 200s Found explicit loop category alias: t for atom_type_scat 200s Target id: _space_group_symop.id 200s Target id: _atom_site.type_symbol 200s Target id: _refln.a_meas 200s Target id: _space_group_symop.t 200s Target id: _atom_sites_cartn_transform.mat_12 200s Target id: _diffrn_standard_refln.hkl 200s Found explicit loop category alias: d for diffrn_standard_refln 200s Target id: _atom_site.site_symmetry_multiplicity 200s Found explicit loop category alias: a for atom_site 200s Target id: _reflns.limit_max 200s Found explicit loop category alias: t for reflns 200s Target id: _diffrn_reflns.limit_max 200s Found explicit loop category alias: t for diffrn_reflns 200s Target id: _atom_site.tensor_beta 200s Found explicit loop category alias: a for atom_site 200s Target id: _refine_diff.density_max 200s Target id: _refln.d_spacing 200s Target id: atom_type 200s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 200s typelist = list() 200s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_atom_site.label'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range1 = range(len(ciffile[__pycitems[0]])) 200s for __pi1 in __loop_range1: 200s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 200s if type not in typelist: 200s typelist = drel_runtime.aug_append(typelist,type) 200s 200s 200s 200s for type in copy(typelist): 200s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 200s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 200s 200s 200s 200s Target id: geom_bond 200s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 200s dmin = ciffile['_geom.bond_distance_min'] 200s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_model_site.label'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range1 = range(len(ciffile[__pycitems[0]])) 200s for i in __loop_range1: 200s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 200s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_model_site.label'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range2 = range(len(ciffile[__pycitems[0]])) 200s for j in __loop_range2: 200s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 200s continue 200s 200s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 200s 200s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 200s continue 200s 200s 200s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 200s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 200s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 200s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 200s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 200s 200s 200s 200s 200s 200s 200s Target id: _geom_hbond.distance_da 200s Found explicit loop category alias: g for geom_hbond 200s Found category used as item tag: subscribing 200s Set sub_subject to atom_site 200s Found category used as item tag: subscribing 200s Set sub_subject to atom_site 200s Target id: _exptl_crystal_face.hkl 200s Found explicit loop category alias: f for exptl_crystal_face 200s Target id: _space_group_symop.r 200s Target id: _cell.metric_tensor 200s Found explicit loop category alias: c for cell 200s Target id: _space_group_symop.seitz_matrix 200s Target id: _atom_sites_cartn_transform.mat_22 200s Target id: geom_angle 200s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 200s dmin = ciffile['_geom.bond_distance_min'] 200s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_model_site.label'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range1 = range(len(ciffile[__pycitems[0]])) 200s for i in __loop_range1: 200s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 200s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_model_site.label'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range2 = range(len(ciffile[__pycitems[0]])) 200s for j in __loop_range2: 200s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 200s continue 200s 200s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 200s 200s d1 = numpy.linalg.norm( v1) 200s 200s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 200s continue 200s 200s 200s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 200s 200s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_model_site.label'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range3 = range(len(ciffile[__pycitems[0]])) 200s __loop_range3 = [a for a in __loop_range3 if a > j] 200s for k in __loop_range3: 200s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 200s continue 200s 200s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 200s 200s d2 = numpy.linalg.norm( v2) 200s 200s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 200s continue 200s 200s 200s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 200s 200s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 200s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 200s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 200s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 200s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 200s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 200s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 200s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 200s 200s 200s 200s 200s 200s 200s 200s 200s Target id: _refln.form_factor_table 200s Found explicit loop category alias: r for refln 200s 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 }'] 200s 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 }'] 200s 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 }"] 200s 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 }"] 200s 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 }"] 200s 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 }"] 200s 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 }'] 200s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 200s def SeitzFromJones (j,ciffile): 200s joneschrs = "123456xyz/,+- " 200s 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') 200s 200s axis = 0 200s 200s sign = 1 200s 200s inum = 0 200s 200s for i in range(0,numpy.subtract(len( j),1)+1,1): 200s c = j[i] 200s if c not in joneschrs: 200s print( 'illegal char in symmetry xyz') 200s 200s 200s if c==' ': 200s continue 200s 200s 200s if c==',': 200s axis = drel_runtime.aug_add(axis,1) 200s inum = 0 200s 200s sign = 1 200s 200s 200s elif c=='+': 200s sign = drel_runtime.drel_dot(+1,1) 200s 200s elif c=='-': 200s sign = drel_runtime.drel_dot(-1,1) 200s 200s elif c=='x': 200s s[axis,0] = sign 200s 200s elif c=='y': 200s s[axis,1] = sign 200s 200s elif c=='z': 200s s[axis,2] = sign 200s 200s else: 200s if inum==0: 200s m = int( c) 200s 200s if inum==1 and c!='/': 200s print( 'illegal num in symmetry xyz') 200s 200s 200s if inum==2: 200s n = int( c) 200s if n==5: 200s print( 'illegal translation in symmetry xyz') 200s 200s 200s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 200s 200s sign = 1 200s 200s 200s 200s inum = drel_runtime.aug_add(inum,1) 200s 200s 200s 200s 200s 200s SeitzFromJones = s 200s 200s 200s return SeitzFromJones 200s 200s Set sub_subject to space_group_symop 200s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 200s def SymEquiv (c,x,ciffile): 200s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 200s 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)) 200s 200s 200s return SymEquiv 200s 200s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 200s def Symop (n,t,ciffile): 200s d = drel_runtime.drel_add(t,5) 200s 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])) 200s 200s 200s return Symop 200s 200s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 200s def SymKey (s,ciffile): 200s if s=='.': 200s n = 1 200s 200s else: 200s n = int( s[0]) 200s 200s SymKey = n 200s 200s 200s return SymKey 200s 200s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 200s def AtomType (s,ciffile): 200s m = len( s) 200s n = 1 200s 200s if m>1 and s[1] not in '0123456789': 200s n = 2 200s 200s 200s if m>2 and s[2] in '+-': 200s n = 3 200s 200s 200s if m>3 and s[3] in '+-': 200s n = 4 200s 200s 200s AtomType = s[0:n] 200s 200s 200s return AtomType 200s 200s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 200s def SymLat (s,ciffile): 200s if s[0]==' ': 200s v = StarList([5,5,5]) 200s 200s else: 200s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 200s 200s SymLat = numpy.subtract(v,5) 200s 200s 200s return SymLat 200s 200s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 200s def Closest (v,w,ciffile): 200s d = numpy.subtract(v,w) 200s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 200s 200s Closest = list( [drel_runtime.drel_add(v,t),t]) 200s 200s 200s return Closest 200s 200s demo_dic0.1.1 is a DDLm dictionary 200s Import mode All applied to following frames 200s [] 200s Loopable cats:['array_element_size', 'diffrn_detector_axis', 'goniometer_axis', 'diffrn_radiation_wavelength', 'array_intensities', 'diffrn_detector', 'diffrn_radiation', 'array_structure_list_section', 'diffrn_refln', 'array_structure', 'diffrn_scan_frame', 'diffrn_scan', 'diffrn_detector_monolithic', 'axis', 'diffrn_measurement_axis', 'diffrn_scan_frame_axis', 'diffrn_scan_axis', 'diffrn_scan_simple_frames', 'diffrn_scan_simple', 'simple_array_axis', 'array_structure_list_axis', 'array_data', 'scan_array_data', 'diffrn_detector_element', 'array_structure_list', 'diffrn_scan_frame_monitor', 'diffrn_measurement', 'diffrn_data_frame', 'detector_axis', 'full_frame', 'simple_data_axis', 'diffrn_detector_monolithic_element'] 200s Expansion list:{} 200s Expansion cat/obj values: {} 200s Keys for categories{'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'detector_axis': [['_detector_axis.id']], 'full_frame': [['_full_frame.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']]} 200s Doing full dictionary initialisation 200s Target id: _simple_array_axis.offset_convention2 200s Found explicit loop category alias: saa for simple_array_axis 200s Target id: _diffrn_scan.number_of_scanned_axes 200s Found explicit loop category alias: ds for diffrn_scan 200s Target id: _axis.vector 200s Target id: _full_frame.id 200s Target id: _diffrn_scan_frame.key 200s Target id: _diffrn_scan.number_of_detectors 200s Target id: _diffrn_data_frame.key 200s Found explicit loop category alias: ddf for diffrn_data_frame 200s Target id: _axis.offset 200s Target id: _scan_array_data.array_data 200s Found explicit loop category alias: sad for scan_array_data 200s Set sub_subject to diffrn_scan 200s Set sub_subject to diffrn_scan_frame 200s Set sub_subject to full_frame 200s Set sub_subject to array_data 200s Target id: _diffrn_scan.frame_id_start 200s Found explicit loop category alias: ds for diffrn_scan 200s Target id: diffrn_scan_frame 200s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 200s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 200s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 200s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 200s 200s 200s 200s Target id: _simple_array_axis.vector_convention2 200s Found explicit loop category alias: saa for simple_array_axis 200s Target id: _diffrn_data_frame.detector_element_key 200s Target id: _diffrn_detector_element.key 200s Target id: _diffrn_scan_simple_frames.id 200s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 200s Target id: _array_structure_list_axis.id 200s Target id: _axis.offset_convention2 200s Target id: _diffrn_detector.number_of_elements 200s Found explicit loop category alias: dd for diffrn_detector 200s Target id: _axis.vector[2] 200s Target id: diffrn_scan_simple_frames 200s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 200s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_scan_array_data.scan_id'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range1 = range(len(ciffile[__pycitems[0]])) 200s for __pi1 in __loop_range1: 200s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 200s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 200s __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)]]}) 200s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 200s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 200s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 200s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 200s __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))])]}) 200s 200s 200s 200s 200s Target id: _axis.vector_convention2 200s Target id: simple_array_axis 200s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 200s seen_sets = list() 200s seen_axes = list() 200s coupled_sets = list() 200s __pyallitems = {'_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range1 = range(len(ciffile[__pycitems[0]])) 200s for __pi1 in __loop_range1: 200s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 200s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 200s 200s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 200s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 200s 200s else: 200s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 200s 200s 200s 200s coupled_axes = list() 200s __pyallitems = {'_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range2 = range(len(ciffile[__pycitems[0]])) 200s for __pi2 in __loop_range2: 200s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 200s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 200s 200s 200s __pyallitems = {'_axis.equipment', '_axis.vector', '_axis.rotation', '_axis.type', '_axis.depends_on', '_axis.id', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector_convention2', '_axis.offset_convention2', '_axis.vector[3]', '_axis.vector[1]', '_axis.offset[3]', '_axis.system', '_axis.offset[2]', '_axis.key', '_axis.offset', '_axis.rotation_axis', '_axis.equipment_component'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_axis.id'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range2 = range(len(ciffile[__pycitems[0]])) 200s for __pi2 in __loop_range2: 200s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 200s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 200s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 200s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 200s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 200s 200s 200s 201s 201s Target id: _diffrn_scan_axis.key 201s Target id: _axis.key 201s Target id: _diffrn_detector_monolithic_element.key 201s Target id: _full_frame.scan_id 201s Target id: array_data 201s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 201s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range2 = range(len(ciffile[__pycitems[0]])) 201s for __pi2 in __loop_range2: 201s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 201s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 201s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 201s 201s 201s 201s 201s Target id: scan_array_data 201s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 201s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range1 = range(len(ciffile[__pycitems[0]])) 201s for __pi1 in __loop_range1: 201s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 201s 201s 201s 201s Target id: _diffrn_scan_simple.axis_id 201s Found explicit loop category alias: dss for diffrn_scan_simple 201s Target id: _axis.vector[3] 201s Target id: _axis.vector[1] 201s Target id: _full_frame.frame_id 201s Target id: _array_structure_list.id 201s Target id: simple_data_axis 201s Set sub_subject to diffrn_scan 201s Set sub_subject to full_frame 201s Set sub_subject to diffrn_scan_simple 201s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 201s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_scan_array_data.scan_id'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range1 = range(len(ciffile[__pycitems[0]])) 201s for __pi1 in __loop_range1: 201s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 201s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 201s 201s frame_key = StarList([scan_id,one_frame_id]) 201s 201s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 201s 201s maxprec = 0 201s 201s __pyallitems = {'_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.array_id', '_array_structure_list.axis_set_id', '_array_structure_list.direction', '_array_structure_list.id'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_array_structure_list.array_id'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range2 = range(len(ciffile[__pycitems[0]])) 201s for __pi2 in __loop_range2: 201s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 201s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 201s precedence = ciffile["_array_structure_list.precedence"][__pi2] 201s 201s maxprec = max( StarList([maxprec,precedence])) 201s 201s __pyallitems = {'_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range3 = range(len(ciffile[__pycitems[0]])) 201s for __pi3 in __loop_range3: 201s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 201s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 201s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 201s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 201s 201s 201s 201s 201s 201s 201s 201s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 201s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 201s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 201s 201s 201s 201s 201s All recursive calls will set allow_defaults to False 201s Recursion watch: call stack: ['_axis.key'] 201s Aliases for _axis.key: [] 201s **Now populating category axis from pulled-back category ['goniometer_axis', 'detector_axis'] 201s Source dataname set: {'vector', 'id', 'offset', 'type'} 201s Target dataname set: {'vector', 'vector_1', 'vector_2', 'system', 'type', 'rotation_axis', 'depends_on', 'key', 'equipment_component', 'offset', 'offset_2', 'offset_3', 'rotation', 'offset_1', 'equipment', 'vector_3', 'offset_convention2', 'id', 'vector_convention2'} 201s Projecting through following datanames from goniometer_axis to axis{'vector', 'type', 'offset'} 201s _goniometer_axis.vector: is_value False provide_value False value [['1', '0', '0']] 201s _goniometer_axis.type: is_value False provide_value False value ['rotation'] 201s _goniometer_axis.offset: is_value False provide_value False value [['0', '0', '0']] 201s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 201s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 201s Source dataname set: {'vector', 'type', 'offset', 'id', 'vector_convention2'} 201s Target dataname set: {'vector', 'vector_1', 'vector_2', 'system', 'type', 'rotation_axis', 'depends_on', 'key', 'equipment_component', 'offset', 'offset_2', 'offset_3', 'rotation', 'offset_1', 'equipment', 'vector_3', 'offset_convention2', 'id', 'vector_convention2'} 201s Projecting through following datanames from detector_axis to axis{'vector', 'type', 'offset', 'vector_convention2'} 201s _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']] 201s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 201s _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']] 201s Recursion watch: call stack: ['_axis.key', '_detector_axis.vector_convention2'] 201s Aliases for _detector_axis.vector_convention2: [] 201s Warning: no way of deriving item _detector_axis.vector_convention2, allow_defaults is False 201s _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']] 201s Reverse filter: Updating _axis.vector: was [['1', '0', '0']] 201s Reverse filter: Updating _axis.type: was ['rotation'] 201s Reverse filter: Updating _axis.offset: was [['0', '0', '0']] 201s _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']] 201s 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.vector': [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']], '_axis.type': ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']], '_axis.equipment': ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']} 201s Adding _axis.key, found pre-existing names: [] 201s _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']] 201s _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']] 201s _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']] 201s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_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']} 201s Adding _axis.vector, found pre-existing names: ['_axis.key'] 201s _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']] 201s _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']] 201s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.vector']}. 201s Adding _axis.type, found pre-existing names: ['_axis.vector', '_axis.key'] 201s _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']] 201s _axis.type: is_value False provide_value False value ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 201s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.vector', '_axis.type']} 201s Adding _axis.offset, found pre-existing names: ['_axis.vector', '_axis.type', '_axis.key'] 201s _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']] 201s _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']] 201s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.vector', '_axis.type', '_axis.offset']} 201s Adding _axis.equipment, found pre-existing names: ['_axis.vector', '_axis.type', '_axis.offset', '_axis.key'] 201s _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']] 201s _axis.equipment: is_value False provide_value False value ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 202s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.vector', '_axis.type', '_axis.offset', '_axis.equipment']} 202s Fixing item order for ['_axis.key'] 202s **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.vector': [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']], '_axis.type': ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']], '_axis.equipment': ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']} 202s 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']] 202s 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']] 202s CIF_CORE3.0.06 is a DDLm dictionary 202s Import mode All applied to following frames 202s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 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.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 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.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 202s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 202s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 202s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 202s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 202s Doing full dictionary initialisation 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: _cell.vector_b 202s Target id: _cell_measurement_refln.hkl 202s Found explicit loop category alias: c for cell_measurement_refln 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.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 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.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 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", '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 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 File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 202s r = errorfunc(token) 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: _space_group_symop.rt 202s Target id: _atom_sites_fract_transform.vector 202s Found explicit loop category alias: t for atom_sites_fract_transform 202s Target id: _refln.intensity_calc 202s Target id: _atom_type_scat.dispersion_imag 202s Found explicit loop category alias: q for atom_type_scat 202s Target id: _refln.a_calc 202s Target id: _atom_type.number_in_cell 202s Found explicit loop category alias: t for atom_type 202s Target id: _atom_type_scat.cromer_mann_coeffs 202s Found explicit loop category alias: t for atom_type_scat 202s Target id: _cell.reciprocal_length_b 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: _cell.reciprocal_angle_beta 202s Found explicit loop category alias: c for cell 202s Target id: _cell.reciprocal_length_a 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: _exptl_crystal.f_000 202s Target id: _cell.reciprocal_angle_gamma 202s Found explicit loop category alias: c for cell 202s Target id: _refln.sin_theta_over_lambda 202s Found explicit loop category alias: r for refln 202s Target id: _diffrn_orient_refln.hkl 202s Found explicit loop category alias: a for diffrn_orient_refln 202s Target id: _cell.reciprocal_vector_c 202s Found explicit loop category alias: c for cell 202s Target id: _space_group.crystal_system 202s Target id: _atom_sites_fract_transform.matrix 202s Found explicit loop category alias: a for atom_sites_fract_transform 202s Target id: geom_contact 202s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 202s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 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: _exptl_crystal.colour 202s Target id: _cell.reciprocal_vector_a 202s Found explicit loop category alias: c for cell 202s Target id: _atom_sites_cartn_transform.mat_31 202s Target id: _refln.f_squared_meas_su 202s Target id: _cell.vector_a 202s Target id: _reflns_shell.d_res_limits 202s Found explicit loop category alias: s for reflns_shell 202s Target id: _refine_diff.density_rms 202s Target id: _atom_sites_cartn_transform.matrix 202s Target id: _atom_site_aniso.matrix_b 202s Found explicit loop category alias: a for atom_site_aniso 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: _refln.f_meas 202s Target id: _refln.hkl 202s Found explicit loop category alias: r for refln 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: _refine_ls.f_calc_precision 202s Target id: _diffrn_refln.hkl 202s Found explicit loop category alias: a for diffrn_refln 202s Target id: _space_group.multiplicity 202s Target id: _atom_type.key 202s Target id: _atom_sites_cartn_transform.mat_33 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: _refln.f_squared_calc 202s Target id: _atom_site_aniso.matrix_u 202s Found explicit loop category alias: a for atom_site_aniso 202s Target id: _atom_site.cartn_xyz 202s Found explicit loop category alias: a for atom_site 202s Target id: _atom_site_aniso.type_symbol 202s Target id: _refln.f_calc 202s Target id: _refine_ls.r_factor_all 202s Target id: _atom_sites_cartn_transform.mat_21 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: _cell.atomic_mass 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: _atom_sites_cartn_transform.mat_13 202s Target id: _atom_sites_cartn_transform.vector 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: _model_site.type_symbol 202s Target id: _atom_site.fract_xyz 202s Found explicit loop category alias: a for atom_site 202s Target id: _cell.reciprocal_metric_tensor 202s Found explicit loop category alias: c for cell 202s Target id: _refln.phase_calc 202s Target id: _cell.orthogonal_matrix 202s Found explicit loop category alias: c for cell 202s Target id: _diffrn_reflns_transf_matrix.tij 202s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 202s Target id: _refine_diff.density_min 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: _atom_type_scat.hi_ang_fox_coeffs 202s Found explicit loop category alias: t for atom_type_scat 202s Target id: _space_group_symop.id 202s Target id: _atom_site.type_symbol 202s Target id: _refln.a_meas 202s Target id: _space_group_symop.t 202s Target id: _atom_sites_cartn_transform.mat_12 202s Target id: _diffrn_standard_refln.hkl 202s Found explicit loop category alias: d for diffrn_standard_refln 202s Target id: _atom_site.site_symmetry_multiplicity 202s Found explicit loop category alias: a for atom_site 202s Target id: _reflns.limit_max 202s Found explicit loop category alias: t for reflns 202s Target id: _diffrn_reflns.limit_max 202s Found explicit loop category alias: t for diffrn_reflns 202s Target id: _atom_site.tensor_beta 202s Found explicit loop category alias: a for atom_site 202s Target id: _refine_diff.density_max 202s Target id: _refln.d_spacing 202s Target id: atom_type 202s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 202s typelist = list() 202s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 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 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: 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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 203s 203s Target id: _geom_hbond.distance_da 203s Found explicit loop category alias: g for geom_hbond 203s Found category used as item tag: subscribing 203s Set sub_subject to atom_site 203s Found category used as item tag: subscribing 203s Set sub_subject to atom_site 203s Target id: _exptl_crystal_face.hkl 203s Found explicit loop category alias: f for exptl_crystal_face 203s Target id: _space_group_symop.r 203s Target id: _cell.metric_tensor 203s Found explicit loop category alias: c for cell 203s Target id: _space_group_symop.seitz_matrix 203s Target id: _atom_sites_cartn_transform.mat_22 203s Target id: geom_angle 203s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 203s dmin = ciffile['_geom.bond_distance_min'] 203s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_model_site.label'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range1 = range(len(ciffile[__pycitems[0]])) 203s for i in __loop_range1: 203s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 203s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_model_site.label'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range2 = range(len(ciffile[__pycitems[0]])) 203s for j in __loop_range2: 203s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 203s continue 203s 203s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 203s 203s d1 = numpy.linalg.norm( v1) 203s 203s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 203s continue 203s 203s 203s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 203s 203s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_model_site.label'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range3 = range(len(ciffile[__pycitems[0]])) 203s __loop_range3 = [a for a in __loop_range3 if a > j] 203s for k in __loop_range3: 203s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 203s continue 203s 203s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 203s 203s d2 = numpy.linalg.norm( v2) 203s 203s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 203s continue 203s 203s 203s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 203s 203s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 203s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 203s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 203s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 203s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 203s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 203s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 203s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 203s 203s 203s 203s 203s 203s 203s 203s 203s Target id: _refln.form_factor_table 203s Found explicit loop category alias: r for refln 203s 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 }'] 203s 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 }'] 203s 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 }"] 203s 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 }"] 203s 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 }"] 203s 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 }"] 203s 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 }'] 203s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 203s def SeitzFromJones (j,ciffile): 203s joneschrs = "123456xyz/,+- " 203s 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') 203s 203s axis = 0 203s 203s sign = 1 203s 203s inum = 0 203s 203s for i in range(0,numpy.subtract(len( j),1)+1,1): 203s c = j[i] 203s if c not in joneschrs: 203s print( 'illegal char in symmetry xyz') 203s 203s 203s if c==' ': 203s continue 203s 203s 203s if c==',': 203s axis = drel_runtime.aug_add(axis,1) 203s inum = 0 203s 203s sign = 1 203s 203s 203s elif c=='+': 203s sign = drel_runtime.drel_dot(+1,1) 203s 203s elif c=='-': 203s sign = drel_runtime.drel_dot(-1,1) 203s 203s elif c=='x': 203s s[axis,0] = sign 203s 203s elif c=='y': 203s s[axis,1] = sign 203s 203s elif c=='z': 203s s[axis,2] = sign 203s 203s else: 203s if inum==0: 203s m = int( c) 203s 203s if inum==1 and c!='/': 203s print( 'illegal num in symmetry xyz') 203s 203s 203s if inum==2: 203s n = int( c) 203s if n==5: 203s print( 'illegal translation in symmetry xyz') 203s 203s 203s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 203s 203s sign = 1 203s 203s 203s 203s inum = drel_runtime.aug_add(inum,1) 203s 203s 203s 203s 203s 203s SeitzFromJones = s 203s 203s 203s return SeitzFromJones 203s 203s Set sub_subject to space_group_symop 203s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 203s def SymEquiv (c,x,ciffile): 203s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 203s 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)) 203s 203s 203s return SymEquiv 203s 203s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 203s def Symop (n,t,ciffile): 203s d = drel_runtime.drel_add(t,5) 203s 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])) 203s 203s 203s return Symop 203s 203s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 203s def SymKey (s,ciffile): 203s if s=='.': 203s n = 1 203s 203s else: 203s n = int( s[0]) 203s 203s SymKey = n 203s 203s 203s return SymKey 203s 203s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 203s def AtomType (s,ciffile): 203s m = len( s) 203s n = 1 203s 203s if m>1 and s[1] not in '0123456789': 203s n = 2 203s 203s 203s if m>2 and s[2] in '+-': 203s n = 3 203s 203s 203s if m>3 and s[3] in '+-': 203s n = 4 203s 203s 203s AtomType = s[0:n] 203s 203s 203s return AtomType 203s 203s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 203s def SymLat (s,ciffile): 203s if s[0]==' ': 203s v = StarList([5,5,5]) 203s 203s else: 203s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 203s 203s SymLat = numpy.subtract(v,5) 203s 203s 203s return SymLat 203s 203s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 203s def Closest (v,w,ciffile): 203s d = numpy.subtract(v,w) 203s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 203s 203s Closest = list( [drel_runtime.drel_add(v,t),t]) 203s 203s 203s return Closest 203s 203s demo_dic0.1.1 is a DDLm dictionary 203s Import mode All applied to following frames 203s [] 203s Loopable cats:['array_element_size', 'diffrn_detector_axis', 'goniometer_axis', 'diffrn_radiation_wavelength', 'array_intensities', 'diffrn_detector', 'diffrn_radiation', 'array_structure_list_section', 'diffrn_refln', 'array_structure', 'diffrn_scan_frame', 'diffrn_scan', 'diffrn_detector_monolithic', 'axis', 'diffrn_measurement_axis', 'diffrn_scan_frame_axis', 'diffrn_scan_axis', 'diffrn_scan_simple_frames', 'diffrn_scan_simple', 'simple_array_axis', 'array_structure_list_axis', 'array_data', 'scan_array_data', 'diffrn_detector_element', 'array_structure_list', 'diffrn_scan_frame_monitor', 'diffrn_measurement', 'diffrn_data_frame', 'detector_axis', 'full_frame', 'simple_data_axis', 'diffrn_detector_monolithic_element'] 203s Expansion list:{} 203s Expansion cat/obj values: {} 203s Keys for categories{'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'detector_axis': [['_detector_axis.id']], 'full_frame': [['_full_frame.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']]} 203s Doing full dictionary initialisation 203s Target id: _simple_array_axis.offset_convention2 203s Found explicit loop category alias: saa for simple_array_axis 203s Target id: _diffrn_scan.number_of_scanned_axes 203s Found explicit loop category alias: ds for diffrn_scan 203s Target id: _axis.vector 203s Target id: _full_frame.id 203s Target id: _diffrn_scan_frame.key 203s Target id: _diffrn_scan.number_of_detectors 203s Target id: _diffrn_data_frame.key 203s Found explicit loop category alias: ddf for diffrn_data_frame 203s Target id: _axis.offset 203s Target id: _scan_array_data.array_data 203s Found explicit loop category alias: sad for scan_array_data 203s Set sub_subject to diffrn_scan 203s Set sub_subject to diffrn_scan_frame 203s Set sub_subject to full_frame 203s Set sub_subject to array_data 203s Target id: _diffrn_scan.frame_id_start 203s Found explicit loop category alias: ds for diffrn_scan 203s Target id: diffrn_scan_frame 203s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 203s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 203s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 203s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 203s 203s 203s 203s Target id: _simple_array_axis.vector_convention2 203s Found explicit loop category alias: saa for simple_array_axis 203s Target id: _diffrn_data_frame.detector_element_key 203s Target id: _diffrn_detector_element.key 203s Target id: _diffrn_scan_simple_frames.id 203s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 203s Target id: _array_structure_list_axis.id 203s Target id: _axis.offset_convention2 203s Target id: _diffrn_detector.number_of_elements 203s Found explicit loop category alias: dd for diffrn_detector 203s Target id: _axis.vector[2] 203s Target id: diffrn_scan_simple_frames 203s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 203s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_scan_array_data.scan_id'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range1 = range(len(ciffile[__pycitems[0]])) 203s for __pi1 in __loop_range1: 203s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 203s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 203s __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)]]}) 203s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 203s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 203s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 203s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 203s __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))])]}) 203s 203s 203s 203s 203s Target id: _axis.vector_convention2 203s Target id: simple_array_axis 203s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 203s seen_sets = list() 203s seen_axes = list() 203s coupled_sets = list() 203s __pyallitems = {'_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range1 = range(len(ciffile[__pycitems[0]])) 203s for __pi1 in __loop_range1: 203s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 203s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 203s 203s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 203s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 203s 203s else: 203s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 203s 203s 203s 203s coupled_axes = list() 203s __pyallitems = {'_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range2 = range(len(ciffile[__pycitems[0]])) 203s for __pi2 in __loop_range2: 203s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 203s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 203s 203s 203s __pyallitems = {'_axis.equipment', '_axis.vector', '_axis.rotation', '_axis.type', '_axis.depends_on', '_axis.id', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector_convention2', '_axis.offset_convention2', '_axis.vector[3]', '_axis.vector[1]', '_axis.offset[3]', '_axis.system', '_axis.offset[2]', '_axis.key', '_axis.offset', '_axis.rotation_axis', '_axis.equipment_component'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_axis.id'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range2 = range(len(ciffile[__pycitems[0]])) 203s for __pi2 in __loop_range2: 203s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 203s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 203s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 203s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 203s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 203s 203s 203s 203s 203s Target id: _diffrn_scan_axis.key 203s Target id: _axis.key 203s Target id: _diffrn_detector_monolithic_element.key 203s Target id: _full_frame.scan_id 203s Target id: array_data 203s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 203s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range2 = range(len(ciffile[__pycitems[0]])) 203s for __pi2 in __loop_range2: 203s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 203s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 203s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 203s 203s 203s 203s 203s Target id: scan_array_data 203s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 203s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range1 = range(len(ciffile[__pycitems[0]])) 203s for __pi1 in __loop_range1: 203s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 203s 203s 203s 203s Target id: _diffrn_scan_simple.axis_id 203s Found explicit loop category alias: dss for diffrn_scan_simple 203s Target id: _axis.vector[3] 203s Target id: _axis.vector[1] 203s Target id: _full_frame.frame_id 203s Target id: _array_structure_list.id 203s Target id: simple_data_axis 203s Set sub_subject to diffrn_scan 203s Set sub_subject to full_frame 203s Set sub_subject to diffrn_scan_simple 203s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 203s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_scan_array_data.scan_id'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range1 = range(len(ciffile[__pycitems[0]])) 203s for __pi1 in __loop_range1: 203s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 203s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 203s 203s frame_key = StarList([scan_id,one_frame_id]) 203s 203s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 203s 203s maxprec = 0 203s 203s __pyallitems = {'_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.array_id', '_array_structure_list.axis_set_id', '_array_structure_list.direction', '_array_structure_list.id'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_array_structure_list.array_id'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range2 = range(len(ciffile[__pycitems[0]])) 203s for __pi2 in __loop_range2: 203s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 203s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 203s precedence = ciffile["_array_structure_list.precedence"][__pi2] 203s 203s maxprec = max( StarList([maxprec,precedence])) 203s 203s __pyallitems = {'_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range3 = range(len(ciffile[__pycitems[0]])) 203s for __pi3 in __loop_range3: 203s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 203s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 203s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 203s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 203s 203s 203s 203s 203s 203s 203s 203s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 203s __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')]}) 203s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 203s 203s 203s 203s 203s All recursive calls will set allow_defaults to False 203s Recursion watch: call stack: ['_diffrn_data_frame.key'] 203s Aliases for _diffrn_data_frame.key: [] 203s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 203s Using _full_frame.id to populate _diffrn_data_frame.key 203s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 203s Source dataname set: {'binary_id', 'detector_element_id', 'array_id', 'scan_id', 'detector_element_key', 'frame_id', 'id'} 203s Target dataname set: {'center_units', 'binary_id', 'details', 'detector_id', 'detector_element_id', 'array_id', 'scan_id', 'key', 'detector_element_key', 'center_fast', 'array_section_id', 'center_slow', 'id'} 203s Projecting through following datanames from full_frame to diffrn_data_frame{'binary_id', 'detector_element_id', 'array_id', 'scan_id'} 203s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 203s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 203s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 203s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 203s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_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'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} 203s Adding _diffrn_data_frame.key, found pre-existing names: [] 203s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 203s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 203s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 203s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_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']} 203s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.key'] 203s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 203s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 203s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_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.binary_id']} 203s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id'] 203s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 203s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 204s 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.binary_id', '_diffrn_data_frame.detector_element_id']}. 204s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id'] 204s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 204s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 204s 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.binary_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id']} 204s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.key', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id'] 204s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 204s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 204s 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.binary_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.scan_id']} 204s Fixing item order for ['_diffrn_data_frame.key'] 204s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_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'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} 204s Set _diffrn_data_frame.key to derived value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 204s CIF_CORE3.0.06 is a DDLm dictionary 204s Import mode All applied to following frames 205s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 205s COM_VAL1.4.05 is a DDLm dictionary 205s Import mode All applied to following frames 205s [] 205s Loopable cats:[] 205s Expansion list:{} 205s Expansion cat/obj values: {} 205s Keys for categories{} 205s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 205s TEMPL_ATTR1.4.08 is a DDLm dictionary 205s Import mode All applied to following frames 205s [] 205s Loopable cats:[] 205s Expansion list:{} 205s Expansion cat/obj values: {} 205s Keys for categories{} 205s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 205s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 205s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 205s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 205s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 205s Doing full dictionary initialisation 205s Target id: _geom_contact.distance 205s Found explicit loop category alias: c for geom_contact 205s Found category used as item tag: subscribing 205s Set sub_subject to atom_site 205s Target id: _cell.vector_b 205s Target id: _cell_measurement_refln.hkl 205s Found explicit loop category alias: c for cell_measurement_refln 205s Target id: model_site 205s Found category used as item tag: subscribing 205s Set sub_subject to atom_type 205s Found category used as item tag: subscribing 205s Set sub_subject to atom_type 205s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 205s atomlist = list() 205s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 205s print('names in cat = %s' % repr(__pyallitems)) 205s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 205s print('names in cat -> %s' % repr(__pycitems)) 205s if len(__pycitems)==0: 205s __pydummy = ciffile['_atom_site.label'] 205s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 205s print('After category creation, names in cat ->' + repr(__pycitems)) 205s 205s __loop_range1 = range(len(ciffile[__pycitems[0]])) 205s for __pi1 in __loop_range1: 205s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 205s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 205s 205s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 205s 205s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 205s 205s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 205s 205s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 205s 205s 205s molelist = list() 205s dmin = ciffile['_geom.bond_distance_min'] 205s m = 0 205s n = 0 205s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 205s if m1!=0: 205s continue 205s 205s m = drel_runtime.aug_add(m,1) 205s 205s n = drel_runtime.aug_add(n,1) 205s 205s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 205s 205s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 205s 205s while True: 205s connect = "no" 205s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 205s if m2!=m: 205s continue 205s 205s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 205s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 205s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 205s print('names in cat = %s' % repr(__pyallitems)) 205s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 205s print('names in cat -> %s' % repr(__pycitems)) 205s if len(__pycitems)==0: 205s __pydummy = ciffile['_space_group_symop.id'] 205s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 205s print('After category creation, names in cat ->' + repr(__pycitems)) 205s 205s __loop_range2 = range(len(ciffile[__pycitems[0]])) 205s for ns in __loop_range2: 205s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 205s bxyz,tran = Closest( axyz,a2,ciffile) 205s 205s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 205s 205s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 205s 205s if d>dmin and d", 'SyntaxError()') 205s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 205s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 205s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 205s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 205s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 205s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 205s tok = call_errorfunc(self.errorfunc, errtoken, self) 205s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 205s r = errorfunc(token) 205s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 205s raise SyntaxError 205s None 205s Target id: _space_group_symop.rt 205s Target id: _atom_sites_fract_transform.vector 205s Found explicit loop category alias: t for atom_sites_fract_transform 205s Target id: _refln.intensity_calc 205s Target id: _atom_type_scat.dispersion_imag 205s Found explicit loop category alias: q for atom_type_scat 205s Target id: _refln.a_calc 205s Target id: _atom_type.number_in_cell 205s Found explicit loop category alias: t for atom_type 205s Target id: _atom_type_scat.cromer_mann_coeffs 205s Found explicit loop category alias: t for atom_type_scat 205s Target id: _cell.reciprocal_length_b 205s Target id: _model_site.adp_matrix_beta 205s Found explicit loop category alias: m for model_site 205s Set sub_subject to atom_site 205s Set sub_subject to space_group_symop 205s Target id: _cell.reciprocal_angle_beta 205s Found explicit loop category alias: c for cell 205s Target id: _cell.reciprocal_length_a 205s Target id: _geom_hbond.distance_ha 205s Found explicit loop category alias: g for geom_hbond 205s Found category used as item tag: subscribing 205s Set sub_subject to atom_site 205s Found category used as item tag: subscribing 205s Set sub_subject to atom_site 205s Target id: _exptl_crystal.f_000 205s Target id: _cell.reciprocal_angle_gamma 205s Found explicit loop category alias: c for cell 205s Target id: _refln.sin_theta_over_lambda 205s Found explicit loop category alias: r for refln 205s Target id: _diffrn_orient_refln.hkl 205s Found explicit loop category alias: a for diffrn_orient_refln 205s Target id: _cell.reciprocal_vector_c 205s Found explicit loop category alias: c for cell 205s Target id: _space_group.crystal_system 205s Target id: _atom_sites_fract_transform.matrix 205s Found explicit loop category alias: a for atom_sites_fract_transform 205s Target id: geom_contact 205s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 205s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 205s print('names in cat = %s' % repr(__pyallitems)) 205s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 205s print('names in cat -> %s' % repr(__pycitems)) 205s if len(__pycitems)==0: 205s __pydummy = ciffile['_model_site.label'] 205s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 205s print('After category creation, names in cat ->' + repr(__pycitems)) 205s 205s __loop_range1 = range(len(ciffile[__pycitems[0]])) 205s for __pi1 in __loop_range1: 205s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 205s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 205s 205s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 205s print('names in cat = %s' % repr(__pyallitems)) 205s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 205s print('names in cat -> %s' % repr(__pycitems)) 205s if len(__pycitems)==0: 205s __pydummy = ciffile['_model_site.label'] 205s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 205s print('After category creation, names in cat ->' + repr(__pycitems)) 205s 205s __loop_range2 = range(len(ciffile[__pycitems[0]])) 205s for __pi2 in __loop_range2: 205s if ciffile["_model_site.symop"][__pi2]!='1_555': 205s continue 205s 205s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 205s 205s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 205s 205s label = ciffile["_model_site.label"][__pi2] 205s 205s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 205s print('names in cat = %s' % repr(__pyallitems)) 205s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 205s print('names in cat -> %s' % repr(__pycitems)) 205s if len(__pycitems)==0: 205s __pydummy = ciffile['_space_group_symop.id'] 205s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 205s print('After category creation, names in cat ->' + repr(__pycitems)) 205s 205s __loop_range3 = range(len(ciffile[__pycitems[0]])) 205s for ns in __loop_range3: 205s 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]) 205s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 205s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 205s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 205s tran = list( StarList([i,j,k])) 205s bxyz = drel_runtime.drel_add(axyz,tran) 205s 205s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 205s 205s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 205s 205s if dradc: 205s continue 205s 205s 205s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 205s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 205s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 205s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 205s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 205s 205s 205s 205s 205s 205s 205s 205s 205s 205s 205s 205s 205s Target id: _exptl_crystal.colour 205s Target id: _cell.reciprocal_vector_a 205s Found explicit loop category alias: c for cell 205s Target id: _atom_sites_cartn_transform.mat_31 205s Target id: _refln.f_squared_meas_su 205s Target id: _cell.vector_a 205s Target id: _reflns_shell.d_res_limits 205s Found explicit loop category alias: s for reflns_shell 205s Target id: _refine_diff.density_rms 205s Target id: _atom_sites_cartn_transform.matrix 205s Target id: _atom_site_aniso.matrix_b 205s Found explicit loop category alias: a for atom_site_aniso 205s Target id: _geom_angle.value 205s Found explicit loop category alias: a for geom_angle 205s Found category used as item tag: subscribing 205s Set sub_subject to atom_site 205s Target id: _refln.f_meas 205s Target id: _refln.hkl 205s Found explicit loop category alias: r for refln 205s Target id: _refln.f_complex 205s Found explicit loop category alias: r for refln 205s Found category used as item tag: subscribing 205s Set sub_subject to atom_type_scat 205s Target id: _refine_ls.f_calc_precision 205s Target id: _diffrn_refln.hkl 205s Found explicit loop category alias: a for diffrn_refln 205s Target id: _space_group.multiplicity 205s Target id: _atom_type.key 205s Target id: _atom_sites_cartn_transform.mat_33 205s Target id: _model_site.fract_xyz 205s Found explicit loop category alias: m for model_site 205s Found category used as item tag: subscribing 205s Set sub_subject to atom_site 205s Target id: _refln.f_squared_calc 205s Target id: _atom_site_aniso.matrix_u 205s Found explicit loop category alias: a for atom_site_aniso 205s Target id: _atom_site.cartn_xyz 205s Found explicit loop category alias: a for atom_site 205s Target id: _atom_site_aniso.type_symbol 205s Target id: _refln.f_calc 205s Target id: _refine_ls.r_factor_all 205s Target id: _atom_sites_cartn_transform.mat_21 205s Target id: _model_site.radius_contact 205s Found explicit loop category alias: m for model_site 205s Found category used as item tag: subscribing 205s Set sub_subject to atom_type 205s Target id: _cell.atomic_mass 205s Target id: _geom_bond.distance 205s Found explicit loop category alias: b for geom_bond 205s Found category used as item tag: subscribing 205s Set sub_subject to atom_site 205s Target id: _atom_sites_cartn_transform.mat_13 205s Target id: _atom_sites_cartn_transform.vector 205s Target id: _geom_hbond.angle_dha 205s Found explicit loop category alias: a for geom_hbond 205s Found category used as item tag: subscribing 205s Set sub_subject to atom_site 205s Target id: _model_site.type_symbol 205s Target id: _atom_site.fract_xyz 205s Found explicit loop category alias: a for atom_site 205s Target id: _cell.reciprocal_metric_tensor 205s Found explicit loop category alias: c for cell 205s Target id: _refln.phase_calc 205s Target id: _cell.orthogonal_matrix 205s Found explicit loop category alias: c for cell 205s Target id: _diffrn_reflns_transf_matrix.tij 205s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 205s Target id: _refine_diff.density_min 205s Target id: _model_site.radius_bond 205s Found explicit loop category alias: m for model_site 205s Found category used as item tag: subscribing 205s Set sub_subject to atom_type 205s Target id: _atom_type_scat.hi_ang_fox_coeffs 205s Found explicit loop category alias: t for atom_type_scat 205s Target id: _space_group_symop.id 205s Target id: _atom_site.type_symbol 205s Target id: _refln.a_meas 205s Target id: _space_group_symop.t 205s Target id: _atom_sites_cartn_transform.mat_12 205s Target id: _diffrn_standard_refln.hkl 205s Found explicit loop category alias: d for diffrn_standard_refln 205s Target id: _atom_site.site_symmetry_multiplicity 205s Found explicit loop category alias: a for atom_site 205s Target id: _reflns.limit_max 205s Found explicit loop category alias: t for reflns 205s Target id: _diffrn_reflns.limit_max 205s Found explicit loop category alias: t for diffrn_reflns 205s Target id: _atom_site.tensor_beta 205s Found explicit loop category alias: a for atom_site 205s Target id: _refine_diff.density_max 205s Target id: _refln.d_spacing 205s Target id: atom_type 205s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 205s typelist = list() 205s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 205s print('names in cat = %s' % repr(__pyallitems)) 205s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 205s print('names in cat -> %s' % repr(__pycitems)) 205s if len(__pycitems)==0: 205s __pydummy = ciffile['_atom_site.label'] 205s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 205s print('After category creation, names in cat ->' + repr(__pycitems)) 205s 205s __loop_range1 = range(len(ciffile[__pycitems[0]])) 205s for __pi1 in __loop_range1: 205s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 205s if type not in typelist: 205s typelist = drel_runtime.aug_append(typelist,type) 205s 205s 205s 205s for type in copy(typelist): 205s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 205s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 205s 205s 205s 205s Target id: geom_bond 205s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 205s dmin = ciffile['_geom.bond_distance_min'] 205s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 205s print('names in cat = %s' % repr(__pyallitems)) 205s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 205s print('names in cat -> %s' % repr(__pycitems)) 205s if len(__pycitems)==0: 205s __pydummy = ciffile['_model_site.label'] 205s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 205s print('After category creation, names in cat ->' + repr(__pycitems)) 205s 205s __loop_range1 = range(len(ciffile[__pycitems[0]])) 205s for i in __loop_range1: 205s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 205s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 205s print('names in cat = %s' % repr(__pyallitems)) 205s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 205s print('names in cat -> %s' % repr(__pycitems)) 205s if len(__pycitems)==0: 205s __pydummy = ciffile['_model_site.label'] 205s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 205s print('After category creation, names in cat ->' + repr(__pycitems)) 205s 205s __loop_range2 = range(len(ciffile[__pycitems[0]])) 205s for j in __loop_range2: 205s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 205s continue 205s 205s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 205s 205s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 205s continue 205s 205s 205s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 205s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 205s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 205s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 205s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 205s 205s 205s 205s 205s 205s 205s Target id: _geom_hbond.distance_da 205s Found explicit loop category alias: g for geom_hbond 205s Found category used as item tag: subscribing 205s Set sub_subject to atom_site 205s Found category used as item tag: subscribing 205s Set sub_subject to atom_site 205s Target id: _exptl_crystal_face.hkl 205s Found explicit loop category alias: f for exptl_crystal_face 205s Target id: _space_group_symop.r 205s Target id: _cell.metric_tensor 205s Found explicit loop category alias: c for cell 205s Target id: _space_group_symop.seitz_matrix 205s Target id: _atom_sites_cartn_transform.mat_22 205s Target id: geom_angle 205s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 205s dmin = ciffile['_geom.bond_distance_min'] 205s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 205s print('names in cat = %s' % repr(__pyallitems)) 205s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 205s print('names in cat -> %s' % repr(__pycitems)) 205s if len(__pycitems)==0: 205s __pydummy = ciffile['_model_site.label'] 205s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 205s print('After category creation, names in cat ->' + repr(__pycitems)) 205s 205s __loop_range1 = range(len(ciffile[__pycitems[0]])) 205s for i in __loop_range1: 205s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 205s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 205s print('names in cat = %s' % repr(__pyallitems)) 205s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 205s print('names in cat -> %s' % repr(__pycitems)) 205s if len(__pycitems)==0: 205s __pydummy = ciffile['_model_site.label'] 205s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 205s print('After category creation, names in cat ->' + repr(__pycitems)) 205s 205s __loop_range2 = range(len(ciffile[__pycitems[0]])) 205s for j in __loop_range2: 205s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 205s continue 205s 205s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 205s 205s d1 = numpy.linalg.norm( v1) 205s 205s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 205s continue 205s 205s 205s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 205s 205s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 205s print('names in cat = %s' % repr(__pyallitems)) 205s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 205s print('names in cat -> %s' % repr(__pycitems)) 205s if len(__pycitems)==0: 205s __pydummy = ciffile['_model_site.label'] 205s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 205s print('After category creation, names in cat ->' + repr(__pycitems)) 205s 205s __loop_range3 = range(len(ciffile[__pycitems[0]])) 205s __loop_range3 = [a for a in __loop_range3 if a > j] 205s for k in __loop_range3: 205s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 205s continue 205s 205s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 205s 205s d2 = numpy.linalg.norm( v2) 205s 205s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 205s continue 205s 205s 205s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 205s 205s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 205s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 205s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 205s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 205s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 205s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 205s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 205s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 205s 205s 205s 205s 205s 205s 205s 205s 205s Target id: _refln.form_factor_table 205s Found explicit loop category alias: r for refln 205s 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 }'] 205s 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 }'] 205s 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 }"] 205s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 206s Keyed packet: ['Evaluation', "\n Function 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 }"] 206s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 206s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 206s 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 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 '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 '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 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 '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 demo_dic0.1.1 is a DDLm dictionary 206s Import mode All applied to following frames 206s [] 206s Loopable cats:['array_element_size', 'diffrn_detector_axis', 'goniometer_axis', 'diffrn_radiation_wavelength', 'array_intensities', 'diffrn_detector', 'diffrn_radiation', 'array_structure_list_section', 'diffrn_refln', 'array_structure', 'diffrn_scan_frame', 'diffrn_scan', 'diffrn_detector_monolithic', 'axis', 'diffrn_measurement_axis', 'diffrn_scan_frame_axis', 'diffrn_scan_axis', 'diffrn_scan_simple_frames', 'diffrn_scan_simple', 'simple_array_axis', 'array_structure_list_axis', 'array_data', 'scan_array_data', 'diffrn_detector_element', 'array_structure_list', 'diffrn_scan_frame_monitor', 'diffrn_measurement', 'diffrn_data_frame', 'detector_axis', 'full_frame', 'simple_data_axis', 'diffrn_detector_monolithic_element'] 206s Expansion list:{} 206s Expansion cat/obj values: {} 206s Keys for categories{'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'detector_axis': [['_detector_axis.id']], 'full_frame': [['_full_frame.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']]} 206s Doing full dictionary initialisation 206s Target id: _simple_array_axis.offset_convention2 206s Found explicit loop category alias: saa for simple_array_axis 206s Target id: _diffrn_scan.number_of_scanned_axes 206s Found explicit loop category alias: ds for diffrn_scan 206s Target id: _axis.vector 206s Target id: _full_frame.id 206s Target id: _diffrn_scan_frame.key 206s Target id: _diffrn_scan.number_of_detectors 206s Target id: _diffrn_data_frame.key 206s Found explicit loop category alias: ddf for diffrn_data_frame 206s Target id: _axis.offset 206s Target id: _scan_array_data.array_data 206s Found explicit loop category alias: sad for scan_array_data 206s Set sub_subject to diffrn_scan 206s Set sub_subject to diffrn_scan_frame 206s Set sub_subject to full_frame 206s Set sub_subject to array_data 206s Target id: _diffrn_scan.frame_id_start 206s Found explicit loop category alias: ds for diffrn_scan 206s Target id: diffrn_scan_frame 206s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 206s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 206s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 206s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 206s 206s 206s 206s Target id: _simple_array_axis.vector_convention2 206s Found explicit loop category alias: saa for simple_array_axis 206s Target id: _diffrn_data_frame.detector_element_key 206s Target id: _diffrn_detector_element.key 206s Target id: _diffrn_scan_simple_frames.id 206s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 206s Target id: _array_structure_list_axis.id 206s Target id: _axis.offset_convention2 206s Target id: _diffrn_detector.number_of_elements 206s Found explicit loop category alias: dd for diffrn_detector 206s Target id: _axis.vector[2] 206s Target id: diffrn_scan_simple_frames 206s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 206s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_scan_array_data.scan_id'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range1 = range(len(ciffile[__pycitems[0]])) 206s for __pi1 in __loop_range1: 206s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 206s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 206s __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)]]}) 206s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 206s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 206s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 206s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 206s __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))])]}) 206s 206s 206s 206s 206s Target id: _axis.vector_convention2 206s Target id: simple_array_axis 206s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 206s seen_sets = list() 206s seen_axes = list() 206s coupled_sets = list() 206s __pyallitems = {'_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range1 = range(len(ciffile[__pycitems[0]])) 206s for __pi1 in __loop_range1: 206s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 206s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 206s 206s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 206s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 206s 206s else: 206s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 206s 206s 206s 206s coupled_axes = list() 206s __pyallitems = {'_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range2 = range(len(ciffile[__pycitems[0]])) 206s for __pi2 in __loop_range2: 206s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 206s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 206s 206s 206s __pyallitems = {'_axis.equipment', '_axis.vector', '_axis.rotation', '_axis.type', '_axis.depends_on', '_axis.id', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector_convention2', '_axis.offset_convention2', '_axis.vector[3]', '_axis.vector[1]', '_axis.offset[3]', '_axis.system', '_axis.offset[2]', '_axis.key', '_axis.offset', '_axis.rotation_axis', '_axis.equipment_component'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_axis.id'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range2 = range(len(ciffile[__pycitems[0]])) 206s for __pi2 in __loop_range2: 206s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 206s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 206s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 206s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 206s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 206s 206s 206s 206s 206s Target id: _diffrn_scan_axis.key 206s Target id: _axis.key 206s Target id: _diffrn_detector_monolithic_element.key 206s Target id: _full_frame.scan_id 206s Target id: array_data 206s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 206s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range2 = range(len(ciffile[__pycitems[0]])) 206s for __pi2 in __loop_range2: 206s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 206s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 206s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 206s 206s 206s 206s 206s Target id: scan_array_data 206s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 206s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range1 = range(len(ciffile[__pycitems[0]])) 206s for __pi1 in __loop_range1: 206s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 206s 206s 206s 206s Target id: _diffrn_scan_simple.axis_id 206s Found explicit loop category alias: dss for diffrn_scan_simple 206s Target id: _axis.vector[3] 206s Target id: _axis.vector[1] 206s Target id: _full_frame.frame_id 206s Target id: _array_structure_list.id 206s Target id: simple_data_axis 206s Set sub_subject to diffrn_scan 206s Set sub_subject to full_frame 206s Set sub_subject to diffrn_scan_simple 206s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 206s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_scan_array_data.scan_id'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range1 = range(len(ciffile[__pycitems[0]])) 206s for __pi1 in __loop_range1: 206s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 206s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 206s 206s frame_key = StarList([scan_id,one_frame_id]) 206s 206s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 206s 206s maxprec = 0 206s 206s __pyallitems = {'_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.array_id', '_array_structure_list.axis_set_id', '_array_structure_list.direction', '_array_structure_list.id'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_array_structure_list.array_id'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range2 = range(len(ciffile[__pycitems[0]])) 206s for __pi2 in __loop_range2: 206s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 206s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 206s precedence = ciffile["_array_structure_list.precedence"][__pi2] 206s 206s maxprec = max( StarList([maxprec,precedence])) 206s 206s __pyallitems = {'_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range3 = range(len(ciffile[__pycitems[0]])) 206s for __pi3 in __loop_range3: 206s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 206s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 206s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 206s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 206s 206s 206s 206s 206s 206s 206s 206s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 206s __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')]}) 206s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 206s 206s 206s 206s 206s All recursive calls will set allow_defaults to False 206s Recursion watch: call stack: ['_diffrn_data_frame.binary_id'] 206s Aliases for _diffrn_data_frame.binary_id: [] 206s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 206s Using _full_frame.id to populate _diffrn_data_frame.key 206s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 206s Source dataname set: {'binary_id', 'detector_element_id', 'array_id', 'scan_id', 'detector_element_key', 'frame_id', 'id'} 206s Target dataname set: {'center_units', 'binary_id', 'details', 'detector_id', 'detector_element_id', 'array_id', 'scan_id', 'key', 'detector_element_key', 'center_fast', 'array_section_id', 'center_slow', 'id'} 206s Projecting through following datanames from full_frame to diffrn_data_frame{'binary_id', 'detector_element_id', 'array_id', 'scan_id'} 206s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 206s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 206s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 206s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 206s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_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'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} 206s Adding _diffrn_data_frame.key, found pre-existing names: [] 206s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 206s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 206s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 206s 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']} 206s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.key'] 206s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 206s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 206s 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.binary_id']} 206s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id'] 206s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 206s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 207s 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.binary_id', '_diffrn_data_frame.detector_element_id']}. 207s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id'] 207s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 207s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 207s 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.binary_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id']} 207s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.key', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id'] 207s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 207s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 207s 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.binary_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.scan_id']} 207s Fixing item order for ['_diffrn_data_frame.key'] 207s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_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'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} 207s Set _diffrn_data_frame.binary_id to derived value ['1', '2', '3', '4', '5'] 207s CIF_CORE3.0.06 is a DDLm dictionary 207s Import mode All applied to following frames 208s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 208s COM_VAL1.4.05 is a DDLm dictionary 208s Import mode All applied to following frames 208s [] 208s Loopable cats:[] 208s Expansion list:{} 208s Expansion cat/obj values: {} 208s Keys for categories{} 208s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 208s TEMPL_ATTR1.4.08 is a DDLm dictionary 208s Import mode All applied to following frames 208s [] 208s Loopable cats:[] 208s Expansion list:{} 208s Expansion cat/obj values: {} 208s Keys for categories{} 208s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 208s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 208s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 208s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 208s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 208s Doing full dictionary initialisation 208s Target id: _geom_contact.distance 208s Found explicit loop category alias: c for geom_contact 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_site 208s Target id: _cell.vector_b 208s Target id: _cell_measurement_refln.hkl 208s Found explicit loop category alias: c for cell_measurement_refln 208s Target id: model_site 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_type 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_type 208s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 208s atomlist = list() 208s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_atom_site.label'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range1 = range(len(ciffile[__pycitems[0]])) 208s for __pi1 in __loop_range1: 208s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 208s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 208s 208s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 208s 208s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 208s 208s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 208s 208s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 208s 208s 208s molelist = list() 208s dmin = ciffile['_geom.bond_distance_min'] 208s m = 0 208s n = 0 208s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 208s if m1!=0: 208s continue 208s 208s m = drel_runtime.aug_add(m,1) 208s 208s n = drel_runtime.aug_add(n,1) 208s 208s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 208s 208s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 208s 208s while True: 208s connect = "no" 208s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 208s if m2!=m: 208s continue 208s 208s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 208s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 208s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_space_group_symop.id'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range2 = range(len(ciffile[__pycitems[0]])) 208s for ns in __loop_range2: 208s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 208s bxyz,tran = Closest( axyz,a2,ciffile) 208s 208s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 208s 208s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 208s 208s if d>dmin and d", 'SyntaxError()') 208s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 208s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 208s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 208s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 208s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 208s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 208s tok = call_errorfunc(self.errorfunc, errtoken, self) 208s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 208s r = errorfunc(token) 208s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 208s raise SyntaxError 208s None 208s Target id: _space_group_symop.rt 208s Target id: _atom_sites_fract_transform.vector 208s Found explicit loop category alias: t for atom_sites_fract_transform 208s Target id: _refln.intensity_calc 208s Target id: _atom_type_scat.dispersion_imag 208s Found explicit loop category alias: q for atom_type_scat 208s Target id: _refln.a_calc 208s Target id: _atom_type.number_in_cell 208s Found explicit loop category alias: t for atom_type 208s Target id: _atom_type_scat.cromer_mann_coeffs 208s Found explicit loop category alias: t for atom_type_scat 208s Target id: _cell.reciprocal_length_b 208s Target id: _model_site.adp_matrix_beta 208s Found explicit loop category alias: m for model_site 208s Set sub_subject to atom_site 208s Set sub_subject to space_group_symop 208s Target id: _cell.reciprocal_angle_beta 208s Found explicit loop category alias: c for cell 208s Target id: _cell.reciprocal_length_a 208s Target id: _geom_hbond.distance_ha 208s Found explicit loop category alias: g for geom_hbond 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_site 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_site 208s Target id: _exptl_crystal.f_000 208s Target id: _cell.reciprocal_angle_gamma 208s Found explicit loop category alias: c for cell 208s Target id: _refln.sin_theta_over_lambda 208s Found explicit loop category alias: r for refln 208s Target id: _diffrn_orient_refln.hkl 208s Found explicit loop category alias: a for diffrn_orient_refln 208s Target id: _cell.reciprocal_vector_c 208s Found explicit loop category alias: c for cell 208s Target id: _space_group.crystal_system 208s Target id: _atom_sites_fract_transform.matrix 208s Found explicit loop category alias: a for atom_sites_fract_transform 208s Target id: geom_contact 208s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 208s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_model_site.label'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range1 = range(len(ciffile[__pycitems[0]])) 208s for __pi1 in __loop_range1: 208s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 208s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 208s 208s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_model_site.label'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range2 = range(len(ciffile[__pycitems[0]])) 208s for __pi2 in __loop_range2: 208s if ciffile["_model_site.symop"][__pi2]!='1_555': 208s continue 208s 208s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 208s 208s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 208s 208s label = ciffile["_model_site.label"][__pi2] 208s 208s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_space_group_symop.id'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range3 = range(len(ciffile[__pycitems[0]])) 208s for ns in __loop_range3: 208s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 208s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 208s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 208s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 208s tran = list( StarList([i,j,k])) 208s bxyz = drel_runtime.drel_add(axyz,tran) 208s 208s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 208s 208s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 208s 208s if dradc: 208s continue 208s 208s 208s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 208s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 208s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 208s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 208s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 208s 208s 208s 208s 208s 208s 208s 208s 208s 208s 208s 208s 208s Target id: _exptl_crystal.colour 208s Target id: _cell.reciprocal_vector_a 208s Found explicit loop category alias: c for cell 208s Target id: _atom_sites_cartn_transform.mat_31 208s Target id: _refln.f_squared_meas_su 208s Target id: _cell.vector_a 208s Target id: _reflns_shell.d_res_limits 208s Found explicit loop category alias: s for reflns_shell 208s Target id: _refine_diff.density_rms 208s Target id: _atom_sites_cartn_transform.matrix 208s Target id: _atom_site_aniso.matrix_b 208s Found explicit loop category alias: a for atom_site_aniso 208s Target id: _geom_angle.value 208s Found explicit loop category alias: a for geom_angle 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_site 208s Target id: _refln.f_meas 208s Target id: _refln.hkl 208s Found explicit loop category alias: r for refln 208s Target id: _refln.f_complex 208s Found explicit loop category alias: r for refln 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_type_scat 208s Target id: _refine_ls.f_calc_precision 208s Target id: _diffrn_refln.hkl 208s Found explicit loop category alias: a for diffrn_refln 208s Target id: _space_group.multiplicity 208s Target id: _atom_type.key 208s Target id: _atom_sites_cartn_transform.mat_33 208s Target id: _model_site.fract_xyz 208s Found explicit loop category alias: m for model_site 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_site 208s Target id: _refln.f_squared_calc 208s Target id: _atom_site_aniso.matrix_u 208s Found explicit loop category alias: a for atom_site_aniso 208s Target id: _atom_site.cartn_xyz 208s Found explicit loop category alias: a for atom_site 208s Target id: _atom_site_aniso.type_symbol 208s Target id: _refln.f_calc 208s Target id: _refine_ls.r_factor_all 208s Target id: _atom_sites_cartn_transform.mat_21 208s Target id: _model_site.radius_contact 208s Found explicit loop category alias: m for model_site 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_type 208s Target id: _cell.atomic_mass 208s Target id: _geom_bond.distance 208s Found explicit loop category alias: b for geom_bond 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_site 208s Target id: _atom_sites_cartn_transform.mat_13 208s Target id: _atom_sites_cartn_transform.vector 208s Target id: _geom_hbond.angle_dha 208s Found explicit loop category alias: a for geom_hbond 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_site 208s Target id: _model_site.type_symbol 208s Target id: _atom_site.fract_xyz 208s Found explicit loop category alias: a for atom_site 208s Target id: _cell.reciprocal_metric_tensor 208s Found explicit loop category alias: c for cell 208s Target id: _refln.phase_calc 208s Target id: _cell.orthogonal_matrix 208s Found explicit loop category alias: c for cell 208s Target id: _diffrn_reflns_transf_matrix.tij 208s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 208s Target id: _refine_diff.density_min 208s Target id: _model_site.radius_bond 208s Found explicit loop category alias: m for model_site 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_type 208s Target id: _atom_type_scat.hi_ang_fox_coeffs 208s Found explicit loop category alias: t for atom_type_scat 208s Target id: _space_group_symop.id 208s Target id: _atom_site.type_symbol 208s Target id: _refln.a_meas 208s Target id: _space_group_symop.t 208s Target id: _atom_sites_cartn_transform.mat_12 208s Target id: _diffrn_standard_refln.hkl 208s Found explicit loop category alias: d for diffrn_standard_refln 208s Target id: _atom_site.site_symmetry_multiplicity 208s Found explicit loop category alias: a for atom_site 208s Target id: _reflns.limit_max 208s Found explicit loop category alias: t for reflns 208s Target id: _diffrn_reflns.limit_max 208s Found explicit loop category alias: t for diffrn_reflns 208s Target id: _atom_site.tensor_beta 208s Found explicit loop category alias: a for atom_site 208s Target id: _refine_diff.density_max 208s Target id: _refln.d_spacing 208s Target id: atom_type 208s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 208s typelist = list() 208s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_atom_site.label'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range1 = range(len(ciffile[__pycitems[0]])) 208s for __pi1 in __loop_range1: 208s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 208s if type not in typelist: 208s typelist = drel_runtime.aug_append(typelist,type) 208s 208s 208s 208s for type in copy(typelist): 208s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 208s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 208s 208s 208s 208s Target id: geom_bond 208s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 208s dmin = ciffile['_geom.bond_distance_min'] 208s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_model_site.label'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range1 = range(len(ciffile[__pycitems[0]])) 208s for i in __loop_range1: 208s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 208s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_model_site.label'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range2 = range(len(ciffile[__pycitems[0]])) 208s for j in __loop_range2: 208s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 208s continue 208s 208s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 208s 208s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 208s continue 208s 208s 208s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 208s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 208s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 208s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 208s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 208s 208s 208s 208s 208s 208s 208s Target id: _geom_hbond.distance_da 208s Found explicit loop category alias: g for geom_hbond 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_site 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_site 208s Target id: _exptl_crystal_face.hkl 208s Found explicit loop category alias: f for exptl_crystal_face 208s Target id: _space_group_symop.r 208s Target id: _cell.metric_tensor 208s Found explicit loop category alias: c for cell 208s Target id: _space_group_symop.seitz_matrix 208s Target id: _atom_sites_cartn_transform.mat_22 208s Target id: geom_angle 208s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 208s dmin = ciffile['_geom.bond_distance_min'] 208s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_model_site.label'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range1 = range(len(ciffile[__pycitems[0]])) 208s for i in __loop_range1: 208s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 208s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_model_site.label'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range2 = range(len(ciffile[__pycitems[0]])) 208s for j in __loop_range2: 208s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 208s continue 208s 208s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 208s 208s d1 = numpy.linalg.norm( v1) 208s 208s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 208s continue 208s 208s 208s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 208s 208s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_model_site.label'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range3 = range(len(ciffile[__pycitems[0]])) 208s __loop_range3 = [a for a in __loop_range3 if a > j] 208s for k in __loop_range3: 208s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 208s continue 208s 208s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 208s 208s d2 = numpy.linalg.norm( v2) 208s 208s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 208s continue 208s 208s 208s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 208s 208s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 208s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 208s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 208s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 208s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 208s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 208s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 208s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 208s 208s 208s 208s 208s 208s 208s 208s 208s Target id: _refln.form_factor_table 208s Found explicit loop category alias: r for refln 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 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 }'] 208s 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 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 }"] 208s 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 }"] 208s 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 }"] 208s 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 }'] 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 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 '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 '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 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 '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 _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 208s _chemical_formula.weight: is_value False provide_value False value '132.07' 208s _cell.length_a: is_value False provide_value False value '11.520(12)' 208s _cell.length_b: is_value False provide_value False value '11.210(11)' 208s _cell.length_c: is_value False provide_value False value '4.920(5)' 208s _cell.angle_alpha: is_value False provide_value False value '90.00000' 208s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 208s _cell.angle_gamma: is_value False provide_value False value '90.00000' 208s _cell.volume: is_value False provide_value False value '635.3' 208s _cell.formula_units_z: is_value False provide_value False value '4' 208s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 208s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 208s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 208s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 208s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 208s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 208s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 208s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 208s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 208s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 208s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 208s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 208s _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'] 208s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 208s _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)'] 208s _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)'] 208s _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)'] 208s _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)'] 208s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 208s _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'] 208s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 208s _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)'] 208s _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)'] 208s _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)'] 209s _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)']. 209s _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)'] 209s _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)'] 209s _model_site.adp_eigen_system: is_value False provide_value False value ['?', '?'] 209s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 209s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 209s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 209s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 209s 209s _chemical_formula.sum 'C7 H6 O3' 209s _chemical_formula.weight 132.07 209s _symmetry.cell_setting monoclinic 209s _symmetry.space_group_name_H_M P_1_21/a_1 209s _symmetry_space_group_name_Hall -p_2yab 209s loop_ 209s _symmetry_equiv.pos_as_xyz 209s '+x,+y,+z' 209s '1/2-x,1/2+y,-z' 209s '-x,-y,-z' 209s '1/2+x,1/2-y,+z' 209s _cell.length_a 11.520(12) 209s _cell.length_b 11.210(11) 209s _cell.length_c 4.920(5) 209s _cell.angle_alpha 90.00000 209s _cell.angle_beta 90.8331(5) 209s _cell.angle_gamma 90.00000 209s _cell.volume 635.3 209s _cell.formula_units_Z 4 209s _exptl_crystal.density_diffrn 1.444 209s _exptl_crystal.density_meas 1.234 209s _diffrn_radiation.type 'Cu K\a' 209s loop_ 209s _diffrn_radiation_wavelength.id 209s _diffrn_radiation_wavelength.value 209s lambda1 1.5418 209s loop_ 209s _atom_type.symbol 209s _atom_type.oxidation_number 209s _atom_type.atomic_mass 209s _atom_type.number_in_cell 209s O 0 15.999 12 209s C 0 12.011 28 209s H 0 1.008 24 209s loop_ 209s _atom_type_scat.symbol 209s _atom_type_scat.dispersion_real 209s _atom_type_scat.dispersion_imag 209s _atom_type_scat.source 209s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 209s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 209s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 209s loop_ 209s _atom_site.label 209s _atom_site.fract_x 209s _atom_site.fract_y 209s _atom_site.fract_z 209s _atom_site.U_iso_or_equiv 209s _atom_site.adp_type 209s _atom_site.occupancy 209s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 209s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 209s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 209s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 209s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 209s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 209s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 209s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 209s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 209s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 209s loop_ 209s _atom_site_aniso.label 209s _atom_site_aniso.U_11 209s _atom_site_aniso.U_22 209s _atom_site_aniso.U_33 209s _atom_site_aniso.U_12 209s _atom_site_aniso.U_13 209s _atom_site_aniso.U_23 209s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 209s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 209s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 209s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 209s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 209s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 209s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 209s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 209s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 209s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 209s loop_ 209s _model_site.id 209s _model_site.adp_eigen_system 209s [o1 1_555] ? 209s [o2 1_555] ? 209s loop_ 209s _refln.index_h 209s _refln.index_k 209s _refln.index_l 209s _refln.F_meas 209s _refln.F_calc_xtal 209s 0 0 3 26.557 23.993 209s 0 1 1 33.109 32.058 209s 1 1 1 9.008 6.604 209s CIF_CORE3.0.06 is a DDLm dictionary 209s Import mode All applied to following frames 210s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 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.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 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.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 210s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 210s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 210s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 210s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 210s Doing full dictionary initialisation 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: _cell.vector_b 210s Target id: _cell_measurement_refln.hkl 210s Found explicit loop category alias: c for cell_measurement_refln 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.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 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.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 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", '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 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 File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 210s r = errorfunc(token) 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: _space_group_symop.rt 210s Target id: _atom_sites_fract_transform.vector 210s Found explicit loop category alias: t for atom_sites_fract_transform 210s Target id: _refln.intensity_calc 210s Target id: _atom_type_scat.dispersion_imag 210s Found explicit loop category alias: q for atom_type_scat 210s Target id: _refln.a_calc 210s Target id: _atom_type.number_in_cell 210s Found explicit loop category alias: t for atom_type 210s Target id: _atom_type_scat.cromer_mann_coeffs 210s Found explicit loop category alias: t for atom_type_scat 210s Target id: _cell.reciprocal_length_b 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: _cell.reciprocal_angle_beta 210s Found explicit loop category alias: c for cell 210s Target id: _cell.reciprocal_length_a 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: _exptl_crystal.f_000 210s Target id: _cell.reciprocal_angle_gamma 210s Found explicit loop category alias: c for cell 210s Target id: _refln.sin_theta_over_lambda 210s Found explicit loop category alias: r for refln 210s Target id: _diffrn_orient_refln.hkl 210s Found explicit loop category alias: a for diffrn_orient_refln 210s Target id: _cell.reciprocal_vector_c 210s Found explicit loop category alias: c for cell 210s Target id: _space_group.crystal_system 210s Target id: _atom_sites_fract_transform.matrix 210s Found explicit loop category alias: a for atom_sites_fract_transform 210s Target id: geom_contact 210s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 210s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 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: _exptl_crystal.colour 210s Target id: _cell.reciprocal_vector_a 210s Found explicit loop category alias: c for cell 210s Target id: _atom_sites_cartn_transform.mat_31 210s Target id: _refln.f_squared_meas_su 210s Target id: _cell.vector_a 210s Target id: _reflns_shell.d_res_limits 210s Found explicit loop category alias: s for reflns_shell 210s Target id: _refine_diff.density_rms 210s Target id: _atom_sites_cartn_transform.matrix 210s Target id: _atom_site_aniso.matrix_b 210s Found explicit loop category alias: a for atom_site_aniso 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: _refln.f_meas 210s Target id: _refln.hkl 210s Found explicit loop category alias: r for refln 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: _refine_ls.f_calc_precision 210s Target id: _diffrn_refln.hkl 210s Found explicit loop category alias: a for diffrn_refln 210s Target id: _space_group.multiplicity 210s Target id: _atom_type.key 210s Target id: _atom_sites_cartn_transform.mat_33 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: _refln.f_squared_calc 210s Target id: _atom_site_aniso.matrix_u 210s Found explicit loop category alias: a for atom_site_aniso 210s Target id: _atom_site.cartn_xyz 210s Found explicit loop category alias: a for atom_site 210s Target id: _atom_site_aniso.type_symbol 210s Target id: _refln.f_calc 210s Target id: _refine_ls.r_factor_all 210s Target id: _atom_sites_cartn_transform.mat_21 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: _cell.atomic_mass 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: _atom_sites_cartn_transform.mat_13 210s Target id: _atom_sites_cartn_transform.vector 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: _model_site.type_symbol 210s Target id: _atom_site.fract_xyz 210s Found explicit loop category alias: a for atom_site 210s Target id: _cell.reciprocal_metric_tensor 210s Found explicit loop category alias: c for cell 210s Target id: _refln.phase_calc 210s Target id: _cell.orthogonal_matrix 210s Found explicit loop category alias: c for cell 210s Target id: _diffrn_reflns_transf_matrix.tij 210s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 210s Target id: _refine_diff.density_min 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: _atom_type_scat.hi_ang_fox_coeffs 210s Found explicit loop category alias: t for atom_type_scat 210s Target id: _space_group_symop.id 210s Target id: _atom_site.type_symbol 210s Target id: _refln.a_meas 210s Target id: _space_group_symop.t 210s Target id: _atom_sites_cartn_transform.mat_12 210s Target id: _diffrn_standard_refln.hkl 210s Found explicit loop category alias: d for diffrn_standard_refln 210s Target id: _atom_site.site_symmetry_multiplicity 210s Found explicit loop category alias: a for atom_site 210s Target id: _reflns.limit_max 210s Found explicit loop category alias: t for reflns 210s Target id: _diffrn_reflns.limit_max 210s Found explicit loop category alias: t for diffrn_reflns 210s Target id: _atom_site.tensor_beta 210s Found explicit loop category alias: a for atom_site 210s Target id: _refine_diff.density_max 210s Target id: _refln.d_spacing 210s Target id: atom_type 210s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 210s typelist = list() 210s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 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 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: 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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: _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: _exptl_crystal_face.hkl 210s Found explicit loop category alias: f for exptl_crystal_face 210s Target id: _space_group_symop.r 210s Target id: _cell.metric_tensor 210s Found explicit loop category alias: c for cell 210s Target id: _space_group_symop.seitz_matrix 210s Target id: _atom_sites_cartn_transform.mat_22 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 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: _refln.form_factor_table 210s Found explicit loop category alias: r for refln 210s 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 }'] 210s 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 }'] 210s 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 }"] 210s 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 }"] 210s 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 }"] 210s 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 }"] 210s 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 }'] 210s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 210s def SeitzFromJones (j,ciffile): 210s joneschrs = "123456xyz/,+- " 210s 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') 210s 210s axis = 0 210s 210s sign = 1 210s 210s inum = 0 210s 210s for i in range(0,numpy.subtract(len( j),1)+1,1): 210s c = j[i] 210s if c not in joneschrs: 210s print( 'illegal char in symmetry xyz') 210s 210s 210s if c==' ': 210s continue 210s 210s 210s if c==',': 210s axis = drel_runtime.aug_add(axis,1) 210s inum = 0 210s 210s sign = 1 210s 210s 210s elif c=='+': 210s sign = drel_runtime.drel_dot(+1,1) 210s 210s elif c=='-': 210s sign = drel_runtime.drel_dot(-1,1) 210s 210s elif c=='x': 210s s[axis,0] = sign 210s 210s elif c=='y': 210s s[axis,1] = sign 210s 210s elif c=='z': 210s s[axis,2] = sign 210s 210s else: 210s if inum==0: 210s m = int( c) 210s 210s if inum==1 and c!='/': 210s print( 'illegal num in symmetry xyz') 210s 210s 210s if inum==2: 210s n = int( c) 210s if n==5: 210s print( 'illegal translation in symmetry xyz') 210s 210s 210s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 210s 210s sign = 1 210s 210s 210s 210s inum = drel_runtime.aug_add(inum,1) 210s 210s 210s 210s 210s 210s SeitzFromJones = s 210s 210s 210s return SeitzFromJones 210s 210s Set sub_subject to space_group_symop 210s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 210s def SymEquiv (c,x,ciffile): 210s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 210s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 210s 210s 210s return SymEquiv 210s 210s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 210s def Symop (n,t,ciffile): 210s d = drel_runtime.drel_add(t,5) 210s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 210s 210s 210s return Symop 210s 210s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 210s def SymKey (s,ciffile): 210s if s=='.': 210s n = 1 210s 210s else: 210s n = int( s[0]) 210s 210s SymKey = n 210s 210s 210s return SymKey 210s 210s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 210s def AtomType (s,ciffile): 210s m = len( s) 210s n = 1 210s 210s if m>1 and s[1] not in '0123456789': 210s n = 2 210s 210s 210s if m>2 and s[2] in '+-': 210s n = 3 210s 210s 210s if m>3 and s[3] in '+-': 210s n = 4 210s 210s 210s AtomType = s[0:n] 210s 210s 210s return AtomType 210s 210s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 210s def SymLat (s,ciffile): 210s if s[0]==' ': 210s v = StarList([5,5,5]) 210s 210s else: 210s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 210s 210s SymLat = numpy.subtract(v,5) 210s 210s 210s return SymLat 210s 210s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 210s def Closest (v,w,ciffile): 210s d = numpy.subtract(v,w) 210s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 210s 210s Closest = list( [drel_runtime.drel_add(v,t),t]) 210s 210s 210s return Closest 210s 210s demo_dic0.1.1 is a DDLm dictionary 210s Import mode All applied to following frames 210s [] 210s Loopable cats:['array_element_size', 'diffrn_detector_axis', 'goniometer_axis', 'diffrn_radiation_wavelength', 'array_intensities', 'diffrn_detector', 'diffrn_radiation', 'array_structure_list_section', 'diffrn_refln', 'array_structure', 'diffrn_scan_frame', 'diffrn_scan', 'diffrn_detector_monolithic', 'axis', 'diffrn_measurement_axis', 'diffrn_scan_frame_axis', 'diffrn_scan_axis', 'diffrn_scan_simple_frames', 'diffrn_scan_simple', 'simple_array_axis', 'array_structure_list_axis', 'array_data', 'scan_array_data', 'diffrn_detector_element', 'array_structure_list', 'diffrn_scan_frame_monitor', 'diffrn_measurement', 'diffrn_data_frame', 'detector_axis', 'full_frame', 'simple_data_axis', 'diffrn_detector_monolithic_element'] 210s Expansion list:{} 210s Expansion cat/obj values: {} 210s Keys for categories{'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'detector_axis': [['_detector_axis.id']], 'full_frame': [['_full_frame.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']]} 210s Doing full dictionary initialisation 210s Target id: _simple_array_axis.offset_convention2 210s Found explicit loop category alias: saa for simple_array_axis 210s Target id: _diffrn_scan.number_of_scanned_axes 210s Found explicit loop category alias: ds for diffrn_scan 210s Target id: _axis.vector 210s Target id: _full_frame.id 210s Target id: _diffrn_scan_frame.key 210s Target id: _diffrn_scan.number_of_detectors 210s Target id: _diffrn_data_frame.key 210s Found explicit loop category alias: ddf for diffrn_data_frame 210s Target id: _axis.offset 210s Target id: _scan_array_data.array_data 210s Found explicit loop category alias: sad for scan_array_data 210s Set sub_subject to diffrn_scan 210s Set sub_subject to diffrn_scan_frame 210s Set sub_subject to full_frame 210s Set sub_subject to array_data 210s Target id: _diffrn_scan.frame_id_start 210s Found explicit loop category alias: ds for diffrn_scan 210s Target id: diffrn_scan_frame 210s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 210s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 210s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 210s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 210s 210s 210s 210s Target id: _simple_array_axis.vector_convention2 210s Found explicit loop category alias: saa for simple_array_axis 210s Target id: _diffrn_data_frame.detector_element_key 210s Target id: _diffrn_detector_element.key 210s Target id: _diffrn_scan_simple_frames.id 210s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 210s Target id: _array_structure_list_axis.id 210s Target id: _axis.offset_convention2 210s Target id: _diffrn_detector.number_of_elements 210s Found explicit loop category alias: dd for diffrn_detector 210s Target id: _axis.vector[2] 210s Target id: diffrn_scan_simple_frames 210s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 210s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 210s for __pi1 in __loop_range1: 210s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 210s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 210s __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)]]}) 210s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 210s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 210s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 210s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 210s __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))])]}) 210s 210s 210s 210s 210s Target id: _axis.vector_convention2 210s Target id: simple_array_axis 210s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 210s seen_sets = list() 210s seen_axes = list() 210s coupled_sets = list() 210s __pyallitems = {'_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment'} 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['_array_structure_list_axis.axis_set_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_range1 = range(len(ciffile[__pycitems[0]])) 210s for __pi1 in __loop_range1: 210s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 210s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 210s 210s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 210s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 210s 210s else: 210s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 210s 210s 210s 210s coupled_axes = list() 210s __pyallitems = {'_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment'} 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['_array_structure_list_axis.axis_set_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 __pi2 in __loop_range2: 210s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 210s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 210s 210s 210s __pyallitems = {'_axis.equipment', '_axis.vector', '_axis.rotation', '_axis.type', '_axis.depends_on', '_axis.id', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector_convention2', '_axis.offset_convention2', '_axis.vector[3]', '_axis.vector[1]', '_axis.offset[3]', '_axis.system', '_axis.offset[2]', '_axis.key', '_axis.offset', '_axis.rotation_axis', '_axis.equipment_component'} 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['_axis.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 __pi2 in __loop_range2: 210s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 210s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 210s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 210s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 210s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 210s 210s 210s 210s 210s Target id: _diffrn_scan_axis.key 210s Target id: _axis.key 210s Target id: _diffrn_detector_monolithic_element.key 210s Target id: _full_frame.scan_id 210s Target id: array_data 210s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 210s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id'} 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['_diffrn_scan_simple_frames.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 __pi2 in __loop_range2: 210s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 210s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 210s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 210s 210s 210s 210s 210s Target id: scan_array_data 210s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 210s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 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['_'] 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 __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 210s 210s 210s 210s Target id: _diffrn_scan_simple.axis_id 210s Found explicit loop category alias: dss for diffrn_scan_simple 210s Target id: _axis.vector[3] 210s Target id: _axis.vector[1] 210s Target id: _full_frame.frame_id 210s Target id: _array_structure_list.id 210s Target id: simple_data_axis 210s Set sub_subject to diffrn_scan 210s Set sub_subject to full_frame 210s Set sub_subject to diffrn_scan_simple 210s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 210s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 210s for __pi1 in __loop_range1: 210s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 210s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 210s 210s frame_key = StarList([scan_id,one_frame_id]) 210s 210s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 210s 210s maxprec = 0 210s 210s __pyallitems = {'_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.array_id', '_array_structure_list.axis_set_id', '_array_structure_list.direction', '_array_structure_list.id'} 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['_array_structure_list.array_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 __pi2 in __loop_range2: 210s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 210s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 210s precedence = ciffile["_array_structure_list.precedence"][__pi2] 210s 210s maxprec = max( StarList([maxprec,precedence])) 210s 210s __pyallitems = {'_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment'} 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['_array_structure_list_axis.axis_set_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 __pi3 in __loop_range3: 210s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 210s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 210s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 210s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 210s 210s 210s 210s 210s 210s 210s 210s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 210s __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')]}) 210s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 210s 210s 210s 210s 210s All recursive calls will set allow_defaults to False 210s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key'] 210s Aliases for _diffrn_detector_monolithic_element.key: [] 210s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 210s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 210s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 210s Aliases for _diffrn_detector_monolithic.id: [] 210s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 210s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 210s Aliases for _diffrn_detector.number_of_elements: [] 210s Executing function for _diffrn_detector.number_of_elements: 210s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 210s Function passed variables 'adscq210-sn457' 210s names in cat = {'_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.key', '_diffrn_detector_element.detector_id'} 210s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 210s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 210s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 210s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.id', '_diffrn_detector.type', '_diffrn_detector.diffrn_id'] 210s _diffrn_detector.number_of_axes: is_value False provide_value False value ['4'] 210s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 210s Turning [1] into string 210s 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']} 210s Set _diffrn_detector.number_of_elements to derived value [1] 210s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 210s Source dataname set: {'make', 'number_of_elements', 'gain_setting', 'description', 'diffrn_id', 'layer_thickness', 'id', 'number_of_axes'} 210s Target dataname set: {'id'} 210s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 210s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 210s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 210s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 210s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 210s 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']} 210s Fixing item order for ['_diffrn_detector_monolithic.id'] 210s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 210s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 210s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 210s Aliases for _diffrn_detector_element.key: [] 210s Executing function for _diffrn_detector_element.key: 210s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 210s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 210s Function passed variables 'element1' 'adscq210-sn457' 210s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 210s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 210s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 210s 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']}. 210s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 210s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 210s Source dataname set: {'id', 'key', 'reference_center_slow', 'reference_center_fast', 'detector_id', 'reference_center_units'} 210s Target dataname set: {'detector_id', 'id', 'key'} 210s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 210s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 210s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 210s Source dataname set: {'id'} 210s Target dataname set: {'detector_id', 'id', 'key'} 210s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 210s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 210s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 210s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 210s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 210s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 210s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 210s 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']} 210s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 210s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 210s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 210s 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']} 210s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.key'] 210s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 210s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 212s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_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']} 212s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 212s **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']} 212s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 212s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 212s p,q = ['ADSCQ210-SN457'] 212s [['element1', 'adscq210-sn457']] 212s CIF_CORE3.0.06 is a DDLm dictionary 212s Import mode All applied to following frames 212s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 212s COM_VAL1.4.05 is a DDLm dictionary 212s Import mode All applied to following frames 212s [] 212s Loopable cats:[] 212s Expansion list:{} 212s Expansion cat/obj values: {} 212s Keys for categories{} 212s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 212s TEMPL_ATTR1.4.08 is a DDLm dictionary 212s Import mode All applied to following frames 212s [] 212s Loopable cats:[] 212s Expansion list:{} 212s Expansion cat/obj values: {} 212s Keys for categories{} 212s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 212s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 212s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 212s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 212s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 212s Doing full dictionary initialisation 212s Target id: _geom_contact.distance 212s Found explicit loop category alias: c for geom_contact 212s Found category used as item tag: subscribing 212s Set sub_subject to atom_site 212s Target id: _cell.vector_b 212s Target id: _cell_measurement_refln.hkl 212s Found explicit loop category alias: c for cell_measurement_refln 212s Target id: model_site 212s Found category used as item tag: subscribing 212s Set sub_subject to atom_type 212s Found category used as item tag: subscribing 212s Set sub_subject to atom_type 212s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 212s atomlist = list() 212s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 212s print('names in cat = %s' % repr(__pyallitems)) 212s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 212s print('names in cat -> %s' % repr(__pycitems)) 212s if len(__pycitems)==0: 212s __pydummy = ciffile['_atom_site.label'] 212s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 212s print('After category creation, names in cat ->' + repr(__pycitems)) 212s 212s __loop_range1 = range(len(ciffile[__pycitems[0]])) 212s for __pi1 in __loop_range1: 212s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 212s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 212s 212s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 212s 212s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 212s 212s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 212s 212s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 212s 212s 212s molelist = list() 212s dmin = ciffile['_geom.bond_distance_min'] 212s m = 0 212s n = 0 212s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 212s if m1!=0: 212s continue 212s 212s m = drel_runtime.aug_add(m,1) 212s 212s n = drel_runtime.aug_add(n,1) 212s 212s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 212s 212s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 212s 212s while True: 212s connect = "no" 212s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 212s if m2!=m: 212s continue 212s 212s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 212s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 212s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 212s print('names in cat = %s' % repr(__pyallitems)) 212s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 212s print('names in cat -> %s' % repr(__pycitems)) 212s if len(__pycitems)==0: 212s __pydummy = ciffile['_space_group_symop.id'] 212s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 212s print('After category creation, names in cat ->' + repr(__pycitems)) 212s 212s __loop_range2 = range(len(ciffile[__pycitems[0]])) 212s for ns in __loop_range2: 212s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 212s bxyz,tran = Closest( axyz,a2,ciffile) 212s 212s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 212s 212s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 212s 212s if d>dmin and d", 'SyntaxError()') 212s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 212s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 212s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 212s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 212s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 212s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 212s tok = call_errorfunc(self.errorfunc, errtoken, self) 212s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 212s r = errorfunc(token) 212s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 212s raise SyntaxError 212s None 212s Target id: _space_group_symop.rt 212s Target id: _atom_sites_fract_transform.vector 212s Found explicit loop category alias: t for atom_sites_fract_transform 212s Target id: _refln.intensity_calc 212s Target id: _atom_type_scat.dispersion_imag 212s Found explicit loop category alias: q for atom_type_scat 212s Target id: _refln.a_calc 212s Target id: _atom_type.number_in_cell 212s Found explicit loop category alias: t for atom_type 212s Target id: _atom_type_scat.cromer_mann_coeffs 212s Found explicit loop category alias: t for atom_type_scat 212s Target id: _cell.reciprocal_length_b 212s Target id: _model_site.adp_matrix_beta 212s Found explicit loop category alias: m for model_site 212s Set sub_subject to atom_site 212s Set sub_subject to space_group_symop 212s Target id: _cell.reciprocal_angle_beta 212s Found explicit loop category alias: c for cell 212s Target id: _cell.reciprocal_length_a 212s Target id: _geom_hbond.distance_ha 212s Found explicit loop category alias: g for geom_hbond 212s Found category used as item tag: subscribing 212s Set sub_subject to atom_site 212s Found category used as item tag: subscribing 212s Set sub_subject to atom_site 212s Target id: _exptl_crystal.f_000 212s Target id: _cell.reciprocal_angle_gamma 212s Found explicit loop category alias: c for cell 212s Target id: _refln.sin_theta_over_lambda 212s Found explicit loop category alias: r for refln 212s Target id: _diffrn_orient_refln.hkl 212s Found explicit loop category alias: a for diffrn_orient_refln 212s Target id: _cell.reciprocal_vector_c 212s Found explicit loop category alias: c for cell 212s Target id: _space_group.crystal_system 212s Target id: _atom_sites_fract_transform.matrix 212s Found explicit loop category alias: a for atom_sites_fract_transform 212s Target id: geom_contact 212s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 212s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 212s print('names in cat = %s' % repr(__pyallitems)) 212s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 212s print('names in cat -> %s' % repr(__pycitems)) 212s if len(__pycitems)==0: 212s __pydummy = ciffile['_model_site.label'] 212s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 212s print('After category creation, names in cat ->' + repr(__pycitems)) 212s 212s __loop_range1 = range(len(ciffile[__pycitems[0]])) 212s for __pi1 in __loop_range1: 212s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 212s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 212s 212s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 212s print('names in cat = %s' % repr(__pyallitems)) 212s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 212s print('names in cat -> %s' % repr(__pycitems)) 212s if len(__pycitems)==0: 212s __pydummy = ciffile['_model_site.label'] 212s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 212s print('After category creation, names in cat ->' + repr(__pycitems)) 212s 212s __loop_range2 = range(len(ciffile[__pycitems[0]])) 212s for __pi2 in __loop_range2: 212s if ciffile["_model_site.symop"][__pi2]!='1_555': 212s continue 212s 212s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 212s 212s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 212s 212s label = ciffile["_model_site.label"][__pi2] 212s 212s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 212s print('names in cat = %s' % repr(__pyallitems)) 212s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 212s print('names in cat -> %s' % repr(__pycitems)) 212s if len(__pycitems)==0: 212s __pydummy = ciffile['_space_group_symop.id'] 212s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 212s print('After category creation, names in cat ->' + repr(__pycitems)) 212s 212s __loop_range3 = range(len(ciffile[__pycitems[0]])) 212s for ns in __loop_range3: 212s 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]) 212s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 212s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 212s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 212s tran = list( StarList([i,j,k])) 212s bxyz = drel_runtime.drel_add(axyz,tran) 212s 212s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 212s 212s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 212s 212s if dradc: 212s continue 212s 212s 212s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 212s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 212s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 212s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 212s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 212s 212s 212s 212s 212s 212s 212s 212s 212s 212s 212s 212s 212s Target id: _exptl_crystal.colour 212s Target id: _cell.reciprocal_vector_a 212s Found explicit loop category alias: c for cell 212s Target id: _atom_sites_cartn_transform.mat_31 212s Target id: _refln.f_squared_meas_su 212s Target id: _cell.vector_a 212s Target id: _reflns_shell.d_res_limits 212s Found explicit loop category alias: s for reflns_shell 212s Target id: _refine_diff.density_rms 212s Target id: _atom_sites_cartn_transform.matrix 212s Target id: _atom_site_aniso.matrix_b 212s Found explicit loop category alias: a for atom_site_aniso 212s Target id: _geom_angle.value 212s Found explicit loop category alias: a for geom_angle 212s Found category used as item tag: subscribing 212s Set sub_subject to atom_site 212s Target id: _refln.f_meas 212s Target id: _refln.hkl 212s Found explicit loop category alias: r for refln 212s Target id: _refln.f_complex 212s Found explicit loop category alias: r for refln 212s Found category used as item tag: subscribing 212s Set sub_subject to atom_type_scat 212s Target id: _refine_ls.f_calc_precision 212s Target id: _diffrn_refln.hkl 212s Found explicit loop category alias: a for diffrn_refln 212s Target id: _space_group.multiplicity 212s Target id: _atom_type.key 212s Target id: _atom_sites_cartn_transform.mat_33 212s Target id: _model_site.fract_xyz 212s Found explicit loop category alias: m for model_site 212s Found category used as item tag: subscribing 212s Set sub_subject to atom_site 212s Target id: _refln.f_squared_calc 212s Target id: _atom_site_aniso.matrix_u 212s Found explicit loop category alias: a for atom_site_aniso 212s Target id: _atom_site.cartn_xyz 212s Found explicit loop category alias: a for atom_site 212s Target id: _atom_site_aniso.type_symbol 212s Target id: _refln.f_calc 212s Target id: _refine_ls.r_factor_all 212s Target id: _atom_sites_cartn_transform.mat_21 212s Target id: _model_site.radius_contact 212s Found explicit loop category alias: m for model_site 212s Found category used as item tag: subscribing 212s Set sub_subject to atom_type 212s Target id: _cell.atomic_mass 212s Target id: _geom_bond.distance 212s Found explicit loop category alias: b for geom_bond 212s Found category used as item tag: subscribing 212s Set sub_subject to atom_site 212s Target id: _atom_sites_cartn_transform.mat_13 212s Target id: _atom_sites_cartn_transform.vector 212s Target id: _geom_hbond.angle_dha 212s Found explicit loop category alias: a for geom_hbond 212s Found category used as item tag: subscribing 212s Set sub_subject to atom_site 212s Target id: _model_site.type_symbol 212s Target id: _atom_site.fract_xyz 212s Found explicit loop category alias: a for atom_site 212s Target id: _cell.reciprocal_metric_tensor 212s Found explicit loop category alias: c for cell 212s Target id: _refln.phase_calc 212s Target id: _cell.orthogonal_matrix 212s Found explicit loop category alias: c for cell 212s Target id: _diffrn_reflns_transf_matrix.tij 212s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 212s Target id: _refine_diff.density_min 212s Target id: _model_site.radius_bond 212s Found explicit loop category alias: m for model_site 212s Found category used as item tag: subscribing 212s Set sub_subject to atom_type 212s Target id: _atom_type_scat.hi_ang_fox_coeffs 212s Found explicit loop category alias: t for atom_type_scat 212s Target id: _space_group_symop.id 212s Target id: _atom_site.type_symbol 212s Target id: _refln.a_meas 212s Target id: _space_group_symop.t 212s Target id: _atom_sites_cartn_transform.mat_12 212s Target id: _diffrn_standard_refln.hkl 212s Found explicit loop category alias: d for diffrn_standard_refln 212s Target id: _atom_site.site_symmetry_multiplicity 212s Found explicit loop category alias: a for atom_site 212s Target id: _reflns.limit_max 212s Found explicit loop category alias: t for reflns 212s Target id: _diffrn_reflns.limit_max 212s Found explicit loop category alias: t for diffrn_reflns 212s Target id: _atom_site.tensor_beta 212s Found explicit loop category alias: a for atom_site 212s Target id: _refine_diff.density_max 212s Target id: _refln.d_spacing 212s Target id: atom_type 212s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 212s typelist = list() 212s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 212s print('names in cat = %s' % repr(__pyallitems)) 212s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 212s print('names in cat -> %s' % repr(__pycitems)) 212s if len(__pycitems)==0: 212s __pydummy = ciffile['_atom_site.label'] 212s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 212s print('After category creation, names in cat ->' + repr(__pycitems)) 212s 212s __loop_range1 = range(len(ciffile[__pycitems[0]])) 212s for __pi1 in __loop_range1: 212s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 212s if type not in typelist: 212s typelist = drel_runtime.aug_append(typelist,type) 212s 212s 212s 212s for type in copy(typelist): 212s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 212s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 212s 212s 212s 212s Target id: geom_bond 212s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 212s dmin = ciffile['_geom.bond_distance_min'] 212s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 212s print('names in cat = %s' % repr(__pyallitems)) 212s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 212s print('names in cat -> %s' % repr(__pycitems)) 212s if len(__pycitems)==0: 212s __pydummy = ciffile['_model_site.label'] 212s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 212s print('After category creation, names in cat ->' + repr(__pycitems)) 212s 212s __loop_range1 = range(len(ciffile[__pycitems[0]])) 212s for i in __loop_range1: 212s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 212s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 212s print('names in cat = %s' % repr(__pyallitems)) 212s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 212s print('names in cat -> %s' % repr(__pycitems)) 212s if len(__pycitems)==0: 212s __pydummy = ciffile['_model_site.label'] 212s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 212s print('After category creation, names in cat ->' + repr(__pycitems)) 212s 212s __loop_range2 = range(len(ciffile[__pycitems[0]])) 212s for j in __loop_range2: 212s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 212s continue 212s 212s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 212s 212s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 212s continue 212s 212s 212s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 212s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 212s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 212s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 212s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 212s 212s 212s 212s 212s 212s 212s Target id: _geom_hbond.distance_da 212s Found explicit loop category alias: g for geom_hbond 212s Found category used as item tag: subscribing 212s Set sub_subject to atom_site 212s Found category used as item tag: subscribing 212s Set sub_subject to atom_site 212s Target id: _exptl_crystal_face.hkl 212s Found explicit loop category alias: f for exptl_crystal_face 212s Target id: _space_group_symop.r 212s Target id: _cell.metric_tensor 212s Found explicit loop category alias: c for cell 212s Target id: _space_group_symop.seitz_matrix 212s Target id: _atom_sites_cartn_transform.mat_22 212s Target id: geom_angle 212s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 212s dmin = ciffile['_geom.bond_distance_min'] 212s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 212s print('names in cat = %s' % repr(__pyallitems)) 212s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 212s print('names in cat -> %s' % repr(__pycitems)) 212s if len(__pycitems)==0: 212s __pydummy = ciffile['_model_site.label'] 212s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 212s print('After category creation, names in cat ->' + repr(__pycitems)) 212s 212s __loop_range1 = range(len(ciffile[__pycitems[0]])) 212s for i in __loop_range1: 212s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 212s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 212s print('names in cat = %s' % repr(__pyallitems)) 212s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 212s print('names in cat -> %s' % repr(__pycitems)) 212s if len(__pycitems)==0: 212s __pydummy = ciffile['_model_site.label'] 212s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 212s print('After category creation, names in cat ->' + repr(__pycitems)) 212s 212s __loop_range2 = range(len(ciffile[__pycitems[0]])) 212s for j in __loop_range2: 212s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 212s continue 212s 212s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 212s 212s d1 = numpy.linalg.norm( v1) 212s 212s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 212s continue 212s 212s 212s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 212s 212s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 212s print('names in cat = %s' % repr(__pyallitems)) 212s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 212s print('names in cat -> %s' % repr(__pycitems)) 212s if len(__pycitems)==0: 212s __pydummy = ciffile['_model_site.label'] 212s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 212s print('After category creation, names in cat ->' + repr(__pycitems)) 212s 212s __loop_range3 = range(len(ciffile[__pycitems[0]])) 212s __loop_range3 = [a for a in __loop_range3 if a > j] 212s for k in __loop_range3: 212s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 212s continue 212s 212s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 212s 212s d2 = numpy.linalg.norm( v2) 212s 212s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 212s continue 212s 212s 212s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 212s 212s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 212s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 212s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 212s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 212s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 212s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 212s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 212s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 212s 212s 212s 212s 212s 212s 212s 212s 212s Target id: _refln.form_factor_table 212s Found explicit loop category alias: r for refln 212s 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 }'] 212s 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 }'] 212s 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 }"] 212s 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 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 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 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 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 '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 '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 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 '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 CIF_CORE3.0.06 is a DDLm dictionary 214s Import mode All applied to following frames 214s ['_exptl_crystal_appearance.hue', '_geom_hbond.site_symmetry_a', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_32', '_diffrn_standard_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_23', '_diffrn_refln.angle_chi', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_13_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_22', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_12', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_12', '_reflns.limit_h_max', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_h_max', '_diffrn_refln.angle_phi', '_atom_type.atomic_number', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_phi', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_cu', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_sites_fract_transform.mat_11', '_cell.angle_alpha_su', '_atom_sites_fract_transform.mat_22', '_geom_contact.site_symmetry_2', '_atom_site.label', '_diffrn_orient_matrix.ub_22', '_reflns.limit_l_min', '_atom_site_aniso.b_11_su', '_atom_site.label_component_1', '_cell.length_a_su', '_cell.angle_alpha', '_geom_torsion.site_symmetry_4', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns.limit_l_min', '_display_colour.green', '_geom_angle.site_symmetry_2', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_omega', '_refln.index_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_atom_site_aniso.b_12_su', '_atom_site.cartn_x', '_atom_site.fract_x_su', '_diffrn_standard_refln.index_h', '_diffrn_source.target', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_13', '_atom_site.fract_z_su', '_atom_site_aniso.b_13', '_cell.length_a', '_diffrn_refln.counts_net', '_geom_torsion.site_symmetry_3', '_cell.angle_beta_su', '_atom_type.display_colour', '_atom_type.element_symbol', '_reflns.limit_h_min', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_k', '_display_colour.red', '_diffrn_refln.angle_omega', '_atom_sites_fract_transform.vec_3', '_geom_bond.atom_site_label_1', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_31', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x_su', '_display_colour.hue', '_atom_site_aniso.b_23_su', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_geom_angle.atom_site_label_3', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_33_su', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.index_l', '_diffrn_standard_refln.index_l', '_atom_sites_fract_transform.mat_13', '_geom_hbond.atom_site_label_d', '_cell.length_c_su', '_atom_site.cartn_y', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_33_su', '_space_group.name_schoenflies', '_atom_site.label_component_6', '_atom_site_aniso.u_23', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_theta', '_display_colour.blue', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_h', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_33', '_geom_bond.site_symmetry_2', '_cell.length_c', '_model_site.display_colour', '_diffrn_reflns_transf_matrix.21', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.index_k', '_cell.angle_gamma', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_22_su', '_atom_site.label_component_0', '_atom_sites_fract_transform.mat_31', '_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_type_scat.cromer_mann_b3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_b_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.vec_3', '_geom_angle.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.atom_site_label_3', '_diffrn_orient_refln.angle_theta', '_reflns.limit_k_min', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_face.diffr_psi', '_diffrn_orient_matrix.ub_21', '_atom_site.label_component_2', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.cromer_mann_a2', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_23', '_atom_type.electron_count', '_atom_site.fract_y', '_atom_site_aniso.b_11', '_atom_site.fract_y_su', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_atom_site.label_component_5', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_model_site.symop', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b4', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_z', '_atom_site_aniso.u_13_su'] 214s COM_VAL1.4.05 is a DDLm dictionary 214s Import mode All applied to following frames 214s [] 214s Loopable cats:[] 214s Expansion list:{} 214s Expansion cat/obj values: {} 214s Keys for categories{} 214s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_enum.cif to cached dictionaries 214s TEMPL_ATTR1.4.08 is a DDLm dictionary 214s Import mode All applied to following frames 214s [] 214s Loopable cats:[] 214s Expansion list:{} 214s Expansion cat/obj values: {} 214s Keys for categories{} 214s Added file:///tmp/autopkgtest.NxnD28/build.jxV/src/dictionaries/templ_attr.cif to cached dictionaries 214s Loopable cats:['citation_author', 'model_site', 'diffrn_radiation_wavelength', 'publ_author', 'atom_site_aniso', 'diffrn_reflns_class', 'audit_link', 'reflns_scale', 'display_colour', 'journal_index', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_scale_group', 'atom_site', 'audit_author', 'diffrn_orient_refln', 'refine_ls_class', 'refln', 'geom_contact', 'valence_ref', 'space_group_generator', 'exptl_crystal_face', 'atom_type_scat', 'reflns_shell', 'citation', 'cell_measurement_refln', 'valence_param', 'publ_body', 'publ_contact_author', 'chemical_conn_atom', 'diffrn_refln', 'space_group_wyckoff', 'chemical_conn_bond', 'geom_hbond', 'publ_manuscript_incl_extra', 'space_group_symop', 'citation_editor', 'atom_type', 'geom_bond', 'audit_contact_author', 'diffrn_standard_refln', 'geom_angle'] 214s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 214s Expansion cat/obj values: {('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4']} 214s Keys for categories{'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_author': [['_publ_author.name']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'reflns_scale': [['_reflns_scale.group_code']], 'display_colour': [['_display_colour.hue']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']]} 214s Doing full dictionary initialisation 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: _cell.vector_b 214s Target id: _cell_measurement_refln.hkl 214s Found explicit loop category alias: c for cell_measurement_refln 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.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_atom_site.label'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range1 = range(len(ciffile[__pycitems[0]])) 214s for __pi1 in __loop_range1: 214s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 214s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 214s 214s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 214s 214s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 214s 214s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 214s 214s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 214s 214s 214s molelist = list() 214s dmin = ciffile['_geom.bond_distance_min'] 214s m = 0 214s n = 0 214s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 214s if m1!=0: 214s continue 214s 214s m = drel_runtime.aug_add(m,1) 214s 214s n = drel_runtime.aug_add(n,1) 214s 214s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 214s 214s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 214s 214s while True: 214s connect = "no" 214s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 214s if m2!=m: 214s continue 214s 214s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 214s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 214s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 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", '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 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 File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 214s r = errorfunc(token) 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: _space_group_symop.rt 214s Target id: _atom_sites_fract_transform.vector 214s Found explicit loop category alias: t for atom_sites_fract_transform 214s Target id: _refln.intensity_calc 214s Target id: _atom_type_scat.dispersion_imag 214s Found explicit loop category alias: q for atom_type_scat 214s Target id: _refln.a_calc 214s Target id: _atom_type.number_in_cell 214s Found explicit loop category alias: t for atom_type 214s Target id: _atom_type_scat.cromer_mann_coeffs 214s Found explicit loop category alias: t for atom_type_scat 214s Target id: _cell.reciprocal_length_b 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: _cell.reciprocal_angle_beta 214s Found explicit loop category alias: c for cell 214s Target id: _cell.reciprocal_length_a 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: _exptl_crystal.f_000 214s Target id: _cell.reciprocal_angle_gamma 214s Found explicit loop category alias: c for cell 214s Target id: _refln.sin_theta_over_lambda 214s Found explicit loop category alias: r for refln 214s Target id: _diffrn_orient_refln.hkl 214s Found explicit loop category alias: a for diffrn_orient_refln 214s Target id: _cell.reciprocal_vector_c 214s Found explicit loop category alias: c for cell 214s Target id: _space_group.crystal_system 214s Target id: _atom_sites_fract_transform.matrix 214s Found explicit loop category alias: a for atom_sites_fract_transform 214s Target id: geom_contact 214s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 214s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_model_site.label'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range1 = range(len(ciffile[__pycitems[0]])) 214s for __pi1 in __loop_range1: 214s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 214s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 214s 214s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_model_site.label'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range2 = range(len(ciffile[__pycitems[0]])) 214s for __pi2 in __loop_range2: 214s if ciffile["_model_site.symop"][__pi2]!='1_555': 214s continue 214s 214s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 214s 214s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 214s 214s label = ciffile["_model_site.label"][__pi2] 214s 214s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description'} 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: _exptl_crystal.colour 214s Target id: _cell.reciprocal_vector_a 214s Found explicit loop category alias: c for cell 214s Target id: _atom_sites_cartn_transform.mat_31 214s Target id: _refln.f_squared_meas_su 214s Target id: _cell.vector_a 214s Target id: _reflns_shell.d_res_limits 214s Found explicit loop category alias: s for reflns_shell 214s Target id: _refine_diff.density_rms 214s Target id: _atom_sites_cartn_transform.matrix 214s Target id: _atom_site_aniso.matrix_b 214s Found explicit loop category alias: a for atom_site_aniso 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: _refln.f_meas 214s Target id: _refln.hkl 214s Found explicit loop category alias: r for refln 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: _refine_ls.f_calc_precision 214s Target id: _diffrn_refln.hkl 214s Found explicit loop category alias: a for diffrn_refln 214s Target id: _space_group.multiplicity 214s Target id: _atom_type.key 214s Target id: _atom_sites_cartn_transform.mat_33 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: _refln.f_squared_calc 214s Target id: _atom_site_aniso.matrix_u 214s Found explicit loop category alias: a for atom_site_aniso 214s Target id: _atom_site.cartn_xyz 214s Found explicit loop category alias: a for atom_site 214s Target id: _atom_site_aniso.type_symbol 214s Target id: _refln.f_calc 214s Target id: _refine_ls.r_factor_all 214s Target id: _atom_sites_cartn_transform.mat_21 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: _cell.atomic_mass 214s Target id: _geom_bond.distance 214s Found explicit loop category alias: b for geom_bond 214s Found category used as item tag: subscribing 214s Set sub_subject to atom_site 214s Target id: _atom_sites_cartn_transform.mat_13 214s Target id: _atom_sites_cartn_transform.vector 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: _model_site.type_symbol 214s Target id: _atom_site.fract_xyz 214s Found explicit loop category alias: a for atom_site 214s Target id: _cell.reciprocal_metric_tensor 214s Found explicit loop category alias: c for cell 214s Target id: _refln.phase_calc 214s Target id: _cell.orthogonal_matrix 214s Found explicit loop category alias: c for cell 214s Target id: _diffrn_reflns_transf_matrix.tij 214s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 214s Target id: _refine_diff.density_min 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: _atom_type_scat.hi_ang_fox_coeffs 214s Found explicit loop category alias: t for atom_type_scat 214s Target id: _space_group_symop.id 214s Target id: _atom_site.type_symbol 214s Target id: _refln.a_meas 214s Target id: _space_group_symop.t 214s Target id: _atom_sites_cartn_transform.mat_12 214s Target id: _diffrn_standard_refln.hkl 214s Found explicit loop category alias: d for diffrn_standard_refln 214s Target id: _atom_site.site_symmetry_multiplicity 214s Found explicit loop category alias: a for atom_site 214s Target id: _reflns.limit_max 214s Found explicit loop category alias: t for reflns 214s Target id: _diffrn_reflns.limit_max 214s Found explicit loop category alias: t for diffrn_reflns 214s Target id: _atom_site.tensor_beta 214s Found explicit loop category alias: a for atom_site 214s Target id: _refine_diff.density_max 214s Target id: _refln.d_spacing 214s Target id: atom_type 214s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 214s typelist = list() 214s __pyallitems = {'_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.label_component_1', '_atom_site_aniso.B_33', '_atom_site.site_symmetry_order', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_12', '_atom_site.constraints', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.ratio', '_atom_site.fract_y', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.B_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_x', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.label_component_4', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_12', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy_su'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_atom_site.label'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range1 = range(len(ciffile[__pycitems[0]])) 214s for __pi1 in __loop_range1: 214s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 214s if type not in typelist: 214s typelist = drel_runtime.aug_append(typelist,type) 214s 214s 214s 214s for type in copy(typelist): 214s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 214s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 214s 214s 214s 214s Target id: 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.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_model_site.label'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range1 = range(len(ciffile[__pycitems[0]])) 214s for i in __loop_range1: 214s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 214s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_model_site.label'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range2 = range(len(ciffile[__pycitems[0]])) 214s for j in __loop_range2: 214s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 214s continue 214s 214s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 214s 214s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 214s continue 214s 214s 214s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 214s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 214s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 214s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 214s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 214s 214s 214s 214s 214s 214s 214s Target id: _geom_hbond.distance_da 214s Found explicit loop category alias: g for geom_hbond 214s Found category used as item tag: subscribing 214s Set sub_subject to atom_site 214s Found category used as item tag: subscribing 214s Set sub_subject to atom_site 214s Target id: _exptl_crystal_face.hkl 214s Found explicit loop category alias: f for exptl_crystal_face 214s Target id: _space_group_symop.r 214s Target id: _cell.metric_tensor 214s Found explicit loop category alias: c for cell 214s Target id: _space_group_symop.seitz_matrix 214s Target id: _atom_sites_cartn_transform.mat_22 214s Target id: geom_angle 214s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 214s dmin = ciffile['_geom.bond_distance_min'] 214s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_model_site.label'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range1 = range(len(ciffile[__pycitems[0]])) 214s for i in __loop_range1: 214s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 214s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_model_site.label'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range2 = range(len(ciffile[__pycitems[0]])) 214s for j in __loop_range2: 214s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 214s continue 214s 214s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 214s 214s d1 = numpy.linalg.norm( v1) 214s 214s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 214s continue 214s 214s 214s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 214s 214s __pyallitems = {'_model_site.display_colour', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.radius_bond', '_model_site.label', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.index'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_model_site.label'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range3 = range(len(ciffile[__pycitems[0]])) 214s __loop_range3 = [a for a in __loop_range3 if a > j] 214s for k in __loop_range3: 214s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 214s continue 214s 214s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 214s 214s d2 = numpy.linalg.norm( v2) 214s 214s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 214s continue 214s 214s 214s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 214s 214s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 214s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 214s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 214s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 214s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 214s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 214s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 214s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 214s 214s 214s 214s 214s 214s 214s 214s 214s Target id: _refln.form_factor_table 214s Found explicit loop category alias: r for refln 214s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 214s Keyed packet: ['Evaluation', '\n Function 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 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 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 }"] 215s 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 }"] 215s 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 }"] 215s 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 }'] 215s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 215s def SeitzFromJones (j,ciffile): 215s joneschrs = "123456xyz/,+- " 215s 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') 215s 215s axis = 0 215s 215s sign = 1 215s 215s inum = 0 215s 215s for i in range(0,numpy.subtract(len( j),1)+1,1): 215s c = j[i] 215s if c not in joneschrs: 215s print( 'illegal char in symmetry xyz') 215s 215s 215s if c==' ': 215s continue 215s 215s 215s if c==',': 215s axis = drel_runtime.aug_add(axis,1) 215s inum = 0 215s 215s sign = 1 215s 215s 215s elif c=='+': 215s sign = drel_runtime.drel_dot(+1,1) 215s 215s elif c=='-': 215s sign = drel_runtime.drel_dot(-1,1) 215s 215s elif c=='x': 215s s[axis,0] = sign 215s 215s elif c=='y': 215s s[axis,1] = sign 215s 215s elif c=='z': 215s s[axis,2] = sign 215s 215s else: 215s if inum==0: 215s m = int( c) 215s 215s if inum==1 and c!='/': 215s print( 'illegal num in symmetry xyz') 215s 215s 215s if inum==2: 215s n = int( c) 215s if n==5: 215s print( 'illegal translation in symmetry xyz') 215s 215s 215s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 215s 215s sign = 1 215s 215s 215s 215s inum = drel_runtime.aug_add(inum,1) 215s 215s 215s 215s 215s 215s SeitzFromJones = s 215s 215s 215s return SeitzFromJones 215s 215s Set sub_subject to space_group_symop 215s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 215s def SymEquiv (c,x,ciffile): 215s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 215s 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)) 215s 215s 215s return SymEquiv 215s 215s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 215s def Symop (n,t,ciffile): 215s d = drel_runtime.drel_add(t,5) 215s 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])) 215s 215s 215s return Symop 215s 215s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 215s def SymKey (s,ciffile): 215s if s=='.': 215s n = 1 215s 215s else: 215s n = int( s[0]) 215s 215s SymKey = n 215s 215s 215s return SymKey 215s 215s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 215s def AtomType (s,ciffile): 215s m = len( s) 215s n = 1 215s 215s if m>1 and s[1] not in '0123456789': 215s n = 2 215s 215s 215s if m>2 and s[2] in '+-': 215s n = 3 215s 215s 215s if m>3 and s[3] in '+-': 215s n = 4 215s 215s 215s AtomType = s[0:n] 215s 215s 215s return AtomType 215s 215s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 215s def SymLat (s,ciffile): 215s if s[0]==' ': 215s v = StarList([5,5,5]) 215s 215s else: 215s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 215s 215s SymLat = numpy.subtract(v,5) 215s 215s 215s return SymLat 215s 215s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 215s def Closest (v,w,ciffile): 215s d = numpy.subtract(v,w) 215s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 215s 215s Closest = list( [drel_runtime.drel_add(v,t),t]) 215s 215s 215s return Closest 215s 215s demo_dic0.1.1 is a DDLm dictionary 215s Import mode All applied to following frames 215s [] 215s Loopable cats:['array_element_size', 'diffrn_detector_axis', 'goniometer_axis', 'diffrn_radiation_wavelength', 'array_intensities', 'diffrn_detector', 'diffrn_radiation', 'array_structure_list_section', 'diffrn_refln', 'array_structure', 'diffrn_scan_frame', 'diffrn_scan', 'diffrn_detector_monolithic', 'axis', 'diffrn_measurement_axis', 'diffrn_scan_frame_axis', 'diffrn_scan_axis', 'diffrn_scan_simple_frames', 'diffrn_scan_simple', 'simple_array_axis', 'array_structure_list_axis', 'array_data', 'scan_array_data', 'diffrn_detector_element', 'array_structure_list', 'diffrn_scan_frame_monitor', 'diffrn_measurement', 'diffrn_data_frame', 'detector_axis', 'full_frame', 'simple_data_axis', 'diffrn_detector_monolithic_element'] 215s Expansion list:{} 215s Expansion cat/obj values: {} 215s Keys for categories{'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'detector_axis': [['_detector_axis.id']], 'full_frame': [['_full_frame.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']]} 215s Doing full dictionary initialisation 215s Target id: _simple_array_axis.offset_convention2 215s Found explicit loop category alias: saa for simple_array_axis 215s Target id: _diffrn_scan.number_of_scanned_axes 215s Found explicit loop category alias: ds for diffrn_scan 215s Target id: _axis.vector 215s Target id: _full_frame.id 215s Target id: _diffrn_scan_frame.key 215s Target id: _diffrn_scan.number_of_detectors 215s Target id: _diffrn_data_frame.key 215s Found explicit loop category alias: ddf for diffrn_data_frame 215s Target id: _axis.offset 215s Target id: _scan_array_data.array_data 215s Found explicit loop category alias: sad for scan_array_data 215s Set sub_subject to diffrn_scan 215s Set sub_subject to diffrn_scan_frame 215s Set sub_subject to full_frame 215s Set sub_subject to array_data 215s Target id: _diffrn_scan.frame_id_start 215s Found explicit loop category alias: ds for diffrn_scan 215s Target id: diffrn_scan_frame 215s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 215s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 215s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 215s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 215s 215s 215s 215s Target id: _simple_array_axis.vector_convention2 215s Found explicit loop category alias: saa for simple_array_axis 215s Target id: _diffrn_data_frame.detector_element_key 215s Target id: _diffrn_detector_element.key 215s Target id: _diffrn_scan_simple_frames.id 215s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 215s Target id: _array_structure_list_axis.id 215s Target id: _axis.offset_convention2 215s Target id: _diffrn_detector.number_of_elements 215s Found explicit loop category alias: dd for diffrn_detector 215s Target id: _axis.vector[2] 215s Target id: diffrn_scan_simple_frames 215s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 215s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 215s print('names in cat = %s' % repr(__pyallitems)) 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('names in cat -> %s' % repr(__pycitems)) 215s if len(__pycitems)==0: 215s __pydummy = ciffile['_scan_array_data.scan_id'] 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('After category creation, names in cat ->' + repr(__pycitems)) 215s 215s __loop_range1 = range(len(ciffile[__pycitems[0]])) 215s for __pi1 in __loop_range1: 215s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 215s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 215s __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)]]}) 215s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 215s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 215s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 215s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 215s __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))])]}) 215s 215s 215s 215s 215s Target id: _axis.vector_convention2 215s Target id: simple_array_axis 215s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 215s seen_sets = list() 215s seen_axes = list() 215s coupled_sets = list() 215s __pyallitems = {'_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment'} 215s print('names in cat = %s' % repr(__pyallitems)) 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('names in cat -> %s' % repr(__pycitems)) 215s if len(__pycitems)==0: 215s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('After category creation, names in cat ->' + repr(__pycitems)) 215s 215s __loop_range1 = range(len(ciffile[__pycitems[0]])) 215s for __pi1 in __loop_range1: 215s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 215s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 215s 215s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 215s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 215s 215s else: 215s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 215s 215s 215s 215s coupled_axes = list() 215s __pyallitems = {'_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment'} 215s print('names in cat = %s' % repr(__pyallitems)) 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('names in cat -> %s' % repr(__pycitems)) 215s if len(__pycitems)==0: 215s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('After category creation, names in cat ->' + repr(__pycitems)) 215s 215s __loop_range2 = range(len(ciffile[__pycitems[0]])) 215s for __pi2 in __loop_range2: 215s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 215s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 215s 215s 215s __pyallitems = {'_axis.equipment', '_axis.vector', '_axis.rotation', '_axis.type', '_axis.depends_on', '_axis.id', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector_convention2', '_axis.offset_convention2', '_axis.vector[3]', '_axis.vector[1]', '_axis.offset[3]', '_axis.system', '_axis.offset[2]', '_axis.key', '_axis.offset', '_axis.rotation_axis', '_axis.equipment_component'} 215s print('names in cat = %s' % repr(__pyallitems)) 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('names in cat -> %s' % repr(__pycitems)) 215s if len(__pycitems)==0: 215s __pydummy = ciffile['_axis.id'] 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('After category creation, names in cat ->' + repr(__pycitems)) 215s 215s __loop_range2 = range(len(ciffile[__pycitems[0]])) 215s for __pi2 in __loop_range2: 215s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 215s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 215s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 215s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 215s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 215s 215s 215s 215s 215s Target id: _diffrn_scan_axis.key 215s Target id: _axis.key 215s Target id: _diffrn_detector_monolithic_element.key 215s Target id: _full_frame.scan_id 215s Target id: array_data 215s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 215s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id'} 215s print('names in cat = %s' % repr(__pyallitems)) 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('names in cat -> %s' % repr(__pycitems)) 215s if len(__pycitems)==0: 215s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('After category creation, names in cat ->' + repr(__pycitems)) 215s 215s __loop_range2 = range(len(ciffile[__pycitems[0]])) 215s for __pi2 in __loop_range2: 215s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 215s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 215s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 215s 215s 215s 215s 215s Target id: scan_array_data 215s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 215s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 215s print('names in cat = %s' % repr(__pyallitems)) 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('names in cat -> %s' % repr(__pycitems)) 215s if len(__pycitems)==0: 215s __pydummy = ciffile['_'] 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('After category creation, names in cat ->' + repr(__pycitems)) 215s 215s __loop_range1 = range(len(ciffile[__pycitems[0]])) 215s for __pi1 in __loop_range1: 215s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 215s 215s 215s 215s Target id: _diffrn_scan_simple.axis_id 215s Found explicit loop category alias: dss for diffrn_scan_simple 215s Target id: _axis.vector[3] 215s Target id: _axis.vector[1] 215s Target id: _full_frame.frame_id 215s Target id: _array_structure_list.id 215s Target id: simple_data_axis 215s Set sub_subject to diffrn_scan 215s Set sub_subject to full_frame 215s Set sub_subject to diffrn_scan_simple 215s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 215s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 215s print('names in cat = %s' % repr(__pyallitems)) 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('names in cat -> %s' % repr(__pycitems)) 215s if len(__pycitems)==0: 215s __pydummy = ciffile['_scan_array_data.scan_id'] 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('After category creation, names in cat ->' + repr(__pycitems)) 215s 215s __loop_range1 = range(len(ciffile[__pycitems[0]])) 215s for __pi1 in __loop_range1: 215s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 215s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 215s 215s frame_key = StarList([scan_id,one_frame_id]) 215s 215s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 215s 215s maxprec = 0 215s 215s __pyallitems = {'_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.array_id', '_array_structure_list.axis_set_id', '_array_structure_list.direction', '_array_structure_list.id'} 215s print('names in cat = %s' % repr(__pyallitems)) 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('names in cat -> %s' % repr(__pycitems)) 215s if len(__pycitems)==0: 215s __pydummy = ciffile['_array_structure_list.array_id'] 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('After category creation, names in cat ->' + repr(__pycitems)) 215s 215s __loop_range2 = range(len(ciffile[__pycitems[0]])) 215s for __pi2 in __loop_range2: 215s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 215s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 215s precedence = ciffile["_array_structure_list.precedence"][__pi2] 215s 215s maxprec = max( StarList([maxprec,precedence])) 215s 215s __pyallitems = {'_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment'} 215s print('names in cat = %s' % repr(__pyallitems)) 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('names in cat -> %s' % repr(__pycitems)) 215s if len(__pycitems)==0: 215s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('After category creation, names in cat ->' + repr(__pycitems)) 215s 215s __loop_range3 = range(len(ciffile[__pycitems[0]])) 215s for __pi3 in __loop_range3: 215s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 215s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 215s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 215s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 215s 215s 215s 215s 215s 215s 215s 215s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 215s __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')]}) 215s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 215s 215s 215s 215s 215s All recursive calls will set allow_defaults to False 215s Recursion watch: call stack: ['_detector_axis.id'] 215s Aliases for _detector_axis.id: [] 215s **Now constructing category detector_axis using DDLm attributes** 215s _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 215s Recursion watch: call stack: ['_detector_axis.id', '_axis.key'] 215s Aliases for _axis.key: [] 215s Executing function for _axis.key: 215s _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'] 215s _axis.equipment: is_value False provide_value True value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 215s Function passed variables 'goniometer_phi' 'goniometer' 215s Function passed variables 'source' 'source' 215s Function passed variables 'gravity' 'gravity' 215s Function passed variables 'detector_z' 'detector' 215s Function passed variables 'detector_y' 'detector' 215s Function passed variables 'detector_x' 'detector' 215s Function passed variables 'detector_pitch' 'detector' 215s Function passed variables 'element_x' 'detector' 215s Function passed variables 'element_y' 'detector' 215s Adding _axis.key, found pre-existing names: ['_axis.type', '_axis.offset[2]', '_axis.equipment', '_axis.depends_on', '_axis.vector[2]', '_axis.offset[3]', '_axis.vector[3]', '_axis.vector[1]', '_axis.id', '_axis.offset[1]'] 215s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 215s _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']] 215s 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']} 215s 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']] 215s Source dataname set: {'vector', 'vector_1', 'vector_2', 'system', 'type', 'rotation_axis', 'depends_on', 'key', 'equipment_component', 'offset', 'offset_2', 'offset_3', 'rotation', 'offset_1', 'equipment', 'vector_3', 'offset_convention2', 'id', 'vector_convention2'} 215s Target dataname set: {'vector', 'type', 'offset', 'id', 'vector_convention2'} 215s Projecting through following datanames from axis to detector_axis{'vector', 'type', 'offset', 'vector_convention2'} 215s _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']] 215s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector'] 215s Aliases for _axis.vector: [] 215s Executing function for _axis.vector: 215s _axis.vector[1]: is_value False provide_value True value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 215s _axis.vector[2]: is_value False provide_value True value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 215s _axis.vector[3]: is_value False provide_value True value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 215s Function passed variables 1.0 0.0 0.0 215s Function passed variables 0.0 0.0 1.0 215s Function passed variables 0.0 -1.0 0.0 215s Function passed variables 0.0 0.0 -1.0 215s Function passed variables 0.0 1.0 0.0 215s Function passed variables 1.0 0.0 0.0 215s Function passed variables 0.0 1.0 0.0 215s Function passed variables 1.0 0.0 0.0 215s Function passed variables 0.0 1.0 0.0 215s Adding _axis.vector, found pre-existing names: ['_axis.type', '_axis.offset[2]', '_axis.equipment', '_axis.depends_on', '_axis.vector[2]', '_axis.offset[3]', '_axis.key', '_axis.vector[3]', '_axis.vector[1]', '_axis.id', '_axis.offset[1]'] 215s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 215s _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]] 215s 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']} 215s 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]] 215s _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']] 215s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 215s _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']] 215s Recursion watch: call stack: ['_detector_axis.id', '_axis.offset'] 215s Aliases for _axis.offset: [] 215s Executing function for _axis.offset: 215s _axis.offset[1]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '-105.108', '0'] 215s _axis.offset[2]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '107.865', '0'] 215s _axis.offset[3]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] 215s Function passed variables 0.0 0.0 0.0 215s Function passed variables 0.0 0.0 0.0 215s Function passed variables 0.0 0.0 0.0 215s Function passed variables 0.0 0.0 0.0 215s Function passed variables 0.0 0.0 0.0 215s Function passed variables 0.0 0.0 0.0 215s Function passed variables 0.0 0.0 0.0 215s Function passed variables -105.108 107.865 0.0 215s Function passed variables 0.0 0.0 0.0 215s Adding _axis.offset, found pre-existing names: ['_axis.vector', '_axis.type', '_axis.offset[2]', '_axis.equipment', '_axis.depends_on', '_axis.vector[2]', '_axis.offset[3]', '_axis.key', '_axis.vector[3]', '_axis.vector[1]', '_axis.id', '_axis.offset[1]'] 215s _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]] 215s _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]] 215s 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']} 215s 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]] 215s _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']] 215s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2'] 215s Aliases for _axis.vector_convention2: [] 215s Executing function for _axis.vector_convention2: 215s _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]] 215s Function passed variables array([1., 0., 0.]) 215s Multiply -1 and 1 215s Multiply -1 and 1 215s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 215s [ 0, 1, 0], 215s [ 0, 0, -1]]) 215s Function passed variables array([0., 0., 1.]) 215s Multiply -1 and 1 215s Multiply -1 and 1 215s Multiply array([0., 0., 1.]) and array([[-1, 0, 0], 215s [ 0, 1, 0], 215s [ 0, 0, -1]]) 215s Function passed variables array([ 0., -1., 0.]) 215s Multiply -1 and 1 215s Multiply -1 and 1 215s Multiply array([ 0., -1., 0.]) and array([[-1, 0, 0], 215s [ 0, 1, 0], 215s [ 0, 0, -1]]) 215s Function passed variables array([ 0., 0., -1.]) 215s Multiply -1 and 1 215s Multiply -1 and 1 215s Multiply array([ 0., 0., -1.]) and array([[-1, 0, 0], 215s [ 0, 1, 0], 215s [ 0, 0, -1]]) 215s Function passed variables array([0., 1., 0.]) 215s Multiply -1 and 1 215s Multiply -1 and 1 215s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 215s [ 0, 1, 0], 215s [ 0, 0, -1]]) 215s Function passed variables array([1., 0., 0.]) 215s Multiply -1 and 1 215s Multiply -1 and 1 215s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 215s [ 0, 1, 0], 215s [ 0, 0, -1]]) 215s Function passed variables array([0., 1., 0.]) 215s Multiply -1 and 1 215s Multiply -1 and 1 215s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 215s [ 0, 1, 0], 215s [ 0, 0, -1]]) 215s Function passed variables array([1., 0., 0.]) 215s Multiply -1 and 1 215s Multiply -1 and 1 215s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 215s [ 0, 1, 0], 215s [ 0, 0, -1]]) 215s Function passed variables array([0., 1., 0.]) 215s Multiply -1 and 1 215s Multiply -1 and 1 215s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 215s [ 0, 1, 0], 215s [ 0, 0, -1]]) 215s Adding _axis.vector_convention2, found pre-existing names: ['_axis.vector', '_axis.type', '_axis.offset', '_axis.offset[2]', '_axis.equipment', '_axis.depends_on', '_axis.vector[2]', '_axis.offset[3]', '_axis.key', '_axis.vector[3]', '_axis.vector[1]', '_axis.id', '_axis.offset[1]'] 215s _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]] 215s _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]] 215s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.offset', '_axis.vector_convention2'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 215s 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]] 215s Adding _detector_axis.id, found pre-existing names: [] 215s _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']] 215s _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']] 215s _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']] 215s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.offset', '_axis.vector_convention2'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id']} 215s Adding _detector_axis.vector, found pre-existing names: ['_detector_axis.id'] 215s _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']] 215s _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]] 215s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.offset', '_axis.vector_convention2'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector']}. 215s Adding _detector_axis.type, found pre-existing names: ['_detector_axis.id', '_detector_axis.vector'] 215s _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']] 215s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 215s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.offset', '_axis.vector_convention2'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.type']} 215s Adding _detector_axis.offset, found pre-existing names: ['_detector_axis.type', '_detector_axis.id', '_detector_axis.vector'] 215s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 215s _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]] 215s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.offset', '_axis.vector_convention2'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.type', '_detector_axis.offset']} 215s Adding _detector_axis.vector_convention2, found pre-existing names: ['_detector_axis.type', '_detector_axis.id', '_detector_axis.vector', '_detector_axis.offset'] 215s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 215s _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]] 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: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.offset', '_axis.vector_convention2'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.type', '_detector_axis.offset', '_detector_axis.vector_convention2']}....... 216s Fixing item order for ['_detector_axis.id'] 216s **Tried pullbacks, obtained for detector_axis {'_detector_axis.id': [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_detector_axis.vector': [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]], '_detector_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_detector_axis.offset': [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]], '_detector_axis.vector_convention2': [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]]} 216s 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']] 216s q is [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 216s DDL_DIC3.11.05 is a DDLm dictionary 216s Loopable cats:['category_key', 'enumeration_default', 'method', 'enumeration_set', 'description_example', 'dictionary_xref', 'alias', 'dictionary_valid', 'dictionary_audit'] 216s Expansion list:{} 216s Expansion cat/obj values: {} 216s Keys for categories{'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']]} 216s DDL_DIC3.11.05 is a DDLm dictionary 216s Loopable cats:['category_key', 'enumeration_default', 'method', 'enumeration_set', 'description_example', 'dictionary_xref', 'alias', 'dictionary_valid', 'dictionary_audit'] 216s Expansion list:{} 216s Expansion cat/obj values: {} 216s Keys for categories{'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']]} 216s DDL_DIC3.11.05 is a DDLm dictionary 216s Loopable cats:['category_key', 'enumeration_default', 'method', 'enumeration_set', 'description_example', 'dictionary_xref', 'alias', 'dictionary_valid', 'dictionary_audit'] 216s Expansion list:{} 216s Expansion cat/obj values: {} 216s Keys for categories{'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']]} 216s DDL_DIC3.11.05 is a DDLm dictionary 216s Loopable cats:['category_key', 'enumeration_default', 'method', 'enumeration_set', 'description_example', 'dictionary_xref', 'alias', 'dictionary_valid', 'dictionary_audit'] 216s Expansion list:{} 216s Expansion cat/obj values: {} 216s Keys for categories{'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']]} 216s DDL_DIC3.11.05 is a DDLm dictionary 216s Loopable cats:['category_key', 'enumeration_default', 'method', 'enumeration_set', 'description_example', 'dictionary_xref', 'alias', 'dictionary_valid', 'dictionary_audit'] 216s Expansion list:{} 216s Expansion cat/obj values: {} 216s Keys for categories{'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']]} 216s DDL_DIC3.11.05 is a DDLm dictionary 216s Loopable cats:['category_key', 'enumeration_default', 'method', 'enumeration_set', 'description_example', 'dictionary_xref', 'alias', 'dictionary_valid', 'dictionary_audit'] 216s Expansion list:{} 216s Expansion cat/obj values: {} 216s Keys for categories{'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']]} 216s New name: _external_cat.junkjunk 216s New name: _some_other_cat.more_junk 216s 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'] 216s DDL_DIC3.11.05 is a DDLm dictionary 216s Loopable cats:['category_key', 'enumeration_default', 'method', 'enumeration_set', 'description_example', 'dictionary_xref', 'alias', 'dictionary_valid', 'dictionary_audit'] 216s Expansion list:{} 216s Expansion cat/obj values: {} 216s Keys for categories{'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']]} 216s DDL_DIC3.11.05 is a DDLm dictionary 217s Loopable cats:['category_key', 'enumeration_default', 'method', 'enumeration_set', 'description_example', 'dictionary_xref', 'alias', 'dictionary_valid', 'dictionary_audit']........ 217s Expansion list:{} 217s Expansion cat/obj values: {} 217s Keys for categories{'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']]} 217s DDL_DIC3.11.05 is a DDLm dictionary 217s Loopable cats:['category_key', 'enumeration_default', 'method', 'enumeration_set', 'description_example', 'dictionary_xref', 'alias', 'dictionary_valid', 'dictionary_audit'] 217s Expansion list:{} 217s Expansion cat/obj values: {} 217s Keys for categories{'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']]} 217s DDL_DIC3.11.05 is a DDLm dictionary 217s Loopable cats:['category_key', 'enumeration_default', 'method', 'enumeration_set', 'description_example', 'dictionary_xref', 'alias', 'dictionary_valid', 'dictionary_audit'] 217s Expansion list:{} 217s Expansion cat/obj values: {} 217s Keys for categories{'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']]} 217s DDL_DIC3.11.08 is a DDLm dictionary 217s Loopable cats:['category_key', 'enumeration_default', 'method', 'enumeration_set', 'description_example', 'dictionary_xref', 'alias', 'dictionary_valid', 'dictionary_audit'] 217s Expansion list:{} 217s Expansion cat/obj values: {} 217s Keys for categories{'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']]} 217s DDL_DIC3.11.05 is a DDLm dictionary 217s Loopable cats:['category_key', 'enumeration_default', 'method', 'enumeration_set', 'description_example', 'dictionary_xref', 'alias', 'dictionary_valid', 'dictionary_audit'] 217s Expansion list:{} 217s Expansion cat/obj values: {} 217s Keys for categories{'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']]} 217s DDL_DIC3.11.05 is a DDLm dictionary 217s Loopable cats:['category_key', 'enumeration_default', 'method', 'enumeration_set', 'description_example', 'dictionary_xref', 'alias', 'dictionary_valid', 'dictionary_audit'] 217s Expansion list:{} 217s Expansion cat/obj values: {} 217s Keys for categories{'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']]} 217s DDL_DIC3.11.05 is a DDLm dictionary 217s Loopable cats:['category_key', 'enumeration_default', 'method', 'enumeration_set', 'description_example', 'dictionary_xref', 'alias', 'dictionary_valid', 'dictionary_audit'] 217s Expansion list:{} 217s Expansion cat/obj values: {} 217s Keys for categories{'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']]} 217s New name: _external_cat.junkjunk 217s DDL_DIC3.11.05 is a DDLm dictionary 217s Loopable cats:['category_key', 'enumeration_default', 'method', 'enumeration_set', 'description_example', 'dictionary_xref', 'alias', 'dictionary_valid', 'dictionary_audit'] 217s Expansion list:{} 217s Expansion cat/obj values: {} 217s Keys for categories{'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']]} 217s New name: _description.junkjunk 217s Real name for new definition is _description.junkjunk 217s DDL_DIC3.11.05 is a DDLm dictionary 217s Loopable cats:['category_key', 'enumeration_default', 'method', 'enumeration_set', 'description_example', 'dictionary_xref', 'alias', 'dictionary_valid', 'dictionary_audit'] 217s Expansion list:{} 217s Expansion cat/obj values: {} 217s Keys for categories{'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']]} 217s DDL_DIC3.11.05 is a DDLm dictionary 217s Loopable cats:['category_key', 'enumeration_default', 'method', 'enumeration_set', 'description_example', 'dictionary_xref', 'alias', 'dictionary_valid', 'dictionary_audit'] 217s Expansion list:{} 217s Expansion cat/obj values: {} 217s Keys for categories{'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']]} 217s New name: _description.junkjunk 217s 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']..../usr/lib/python3.13/unittest/case.py:603: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 217s self.setUp() 217s ResourceWarning: Enable tracemalloc to get the object allocation traceback 217s ............../tmp/autopkgtest.NxnD28/build.jxV/src/TestPyCIFRW.py:752: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 217s cif_as_text = open('tests/test.cif','r').read() 217s ResourceWarning: Enable tracemalloc to get the object allocation traceback 217s .....6:17: Trying to find one of data_value_1, start_sc_line 217s > _item_3 [can_have_bracket_here_if_1.0] 217s > ^ 217s ....6:17: Trying to find one of data_value_1, start_sc_line 217s > _item_3 [can_have_bracket_here_if_1.0] 217s > ^ 218s ............................ 218s Writing DDL_DIC, 218s All blocks output. 218s DDL_DIC3.11.05 is a DDLm dictionary 218s Loopable cats:['category_key', 'enumeration_default', 'method', 'enumeration_set', 'description_example', 'dictionary_xref', 'alias', 'dictionary_valid', 'dictionary_audit'] 218s Expansion list:{} 218s Expansion cat/obj values: {} 218s Keys for categories{'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']]} 218s DDL_DIC3.11.05 is a DDLm dictionary 218s Loopable cats:['category_key', 'enumeration_default', 'method', 'enumeration_set', 'description_example', 'dictionary_xref', 'alias', 'dictionary_valid', 'dictionary_audit'] 218s Expansion list:{} 218s Expansion cat/obj values: {} 218s Keys for categories{'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']]} 218s DDL_DIC3.11.05 is a DDLm dictionary 218s Loopable cats:['category_key', 'enumeration_default', 'method', 'enumeration_set', 'description_example', 'dictionary_xref', 'alias', 'dictionary_valid', 'dictionary_audit'] 218s Expansion list:{} 218s Expansion cat/obj values: {} 218s Keys for categories{'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']]} 218s [(5.65, None), (-76.24, 0.03), (8.0, 2.0), (6240.0, 30.0), (552000.0, 2000.0)] 218s WARNING: ValidCifFile will be removed in the next release. 218s anbf_novel1.0 is a DDL1 dictionary 218s 1 invalid items found 218s 218s Writing Testblock, 218s All blocks output. 218s Writing Testblock, 218s All blocks output. 218s Writing Testblock, 218s All blocks output. 218s Writing Testblock, 218s All blocks output. 218s Writing Testblock, 218s All blocks output. 218s Writing Testblock, 218s All blocks output. 218s Writing Testblock, 218s All blocks output. 218s Writing Testblock, 218s All blocks output. 218s Writing Testblock, 218s All blocks output. 218s Writing Testblock, 218s All blocks output. 218s Writing Testblock, 218s All blocks output. 218s Writing Testblock, 218s All blocks output. 218s Writing Testblock, 218s All blocks output. 218s Writing Testblock, 218s All blocks output. 218s WARNING: tests/test3_latin1.cif violates standard (latin1 encoding instead of UTF8). 218s Writing Testblock, 218s All blocks output. 218s Writing tough_one, 218s Found line folded string for prefixing... 218s All blocks output. 218s Found prefix CIF:> 218s Writing Testblock, 218s All blocks output. 218s Writing Testblock, 218s All blocks output. 218s Writing Testblock, 218s All blocks output. 218s Writing Testblock, 218s All blocks output. 218s Writing Test, 218s All blocks output. 218s 218s loop_ 218s _Item_Name_1 218s _item_name#2 218s _item_%$#3 218s 1 'hello' 15.462 218s 2 'good_bye' -99.34 218s 3 'a space' 10804 218s 4 '# 4' 0.0001 218s _non_loop_item 'Non loop string item' 218s _number_item 15.65 218s _planet 'Saturn' 218s _satellite 'Titan' 218s _rings 'True' 218s loop_ 218s _ck_1 218s _Ck_2 218s _stuff 218s '1' 'ho' 'Q' 218s '1' 'ho' 'W' 218s '1' 'ho' 'E' 218s '2' 'ho' 'R' 218s '2' 'ho' 'T' 218s '2' 'ho' 'Y' 218s '3' 'ho' 'U' 218s '3' 'ho' 'I' 218s '3' 'ho' 'O' 218s Compound keyed packet: ['2', 'b', 'Y'] 218s Keyed packet: [2, 'good_bye', -99.34] 218s Test pack: [1, 'hello', 15.462] 218s Test pack: [2, 'good_bye', -99.34] 218s Test pack: [3, 'a space', 10804] 218s Test pack: [4, '# 4', 0.0001] 218s Keyed packet: ['C4A', '0.7192(3)', '-0.0050(2)', '0.9236(3)', '0.0383(7)', 'Uani', 'd', '.', '1', '.', '.', 'C'] 218s Keyed packet: ['C4A', '0.0371(16)', '0.0312(15)', '0.0445(17)', '-0.0042(12)', '-0.0060(13)', '-0.0019(13)'] 218s Before packet removal 218s 218s loop_ 218s _Item_Name_1 218s _item_name#2 218s _item_%$#3 218s 1 'hello' 15.462 218s 2 'good_bye' -99.34 218s 3 'a space' 10804 218s 4 '# 4' 0.0001 218s _non_loop_item 'Non loop string item' 218s _number_item 15.65 218s _planet 'Saturn' 218s _satellite 'Titan' 218s _rings 'True' 218s loop_ 218s _ck_1 218s _Ck_2 218s _stuff 218s '1' 'r' 'Q' 218s '1' 'g' 'W' 218s '1' 'b' 'E' 218s '2' 'r' 'R' 218s '2' 'g' 'T' 218s '2' 'b' 'Y' 218s '3' 'r' 'U' 218s '3' 'g' 'I' 218s '3' 'b' 'O' 218s After packet 3 removal: 218s Keyed packet: [2, 'good_bye', -99.34] 218s Keyed packet: [4, '# 4', 0.0001] 218s After packet removal: 218s 218s loop_ 218s _Item_Name_1 218s _item_name#2 218s _item_%$#3 218s 1 'hello' 15.462 218s 2 'good_bye' -99.34 218s 4 '# 4' 0.0001 218s _non_loop_item 'Non loop string item' 218s _number_item 15.65 218s _planet 'Saturn' 218s _satellite 'Titan' 218s _rings 'True' 218s loop_ 218s _ck_1 218s _Ck_2 218s _stuff 218s '1' 'r' 'Q' 218s '1' 'g' 'W' 218s '1' 'b' 'E' 218s '2' 'r' 'R' 218s '2' 'g' 'T' 218s '2' 'b' 'Y' 218s '3' 'r' 'U' 218s '3' 'g' 'I' 218s '3' 'b' 'O' 218s Writing Toplevel, 218s All blocks output. 218s 218s ########################################################################## 218s # Crystallographic Information Format file 218s # Produced by PyCifRW module 218s # 218s # This is a CIF file. CIF has been adopted by the International 218s # Union of Crystallography as the standard for data archiving and 218s # transmission. 218s # 218s # For information on this file format, follow the CIF links at 218s # http://www.iucr.org 218s ########################################################################## 218s 218s data_Toplevel 218s 218s 218s save_1 218s 218s _s1_item1 b 218s 218s save_ 218s 218s 218s save_12 218s 218s _s12_item1 c 218s 218s save_ 218s 218s 218s save_13 218s 218s _s13_item1 d 218s 218s save_ 218s 218s 218s save_2 218s 218s _s2_item1 f 218s 218s save_ 218s 218s 218s save_21 218s 218s _s21_item1 g 218s 218s save_ 218s 218s 218s save_211 218s 218s _s211_item1 h 218s 218s save_ 218s 218s 218s save_212 218s 218s _s212_item1 i 218s 218s save_ 218s 218s 218s save_22 218s 218s _s22_item1 j 218s 218s save_ 218s 218s 218s save_toplevel 218s 218s _item_1 k 218s 218s save_ 218s 218s _item_1 a 218s _item_2 e...../tmp/autopkgtest.NxnD28/build.jxV/src/TestPyCIFRW.py:840: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 218s open(self.testfile,"w").write(self.cf.WriteOut()) 218s ResourceWarning: Enable tracemalloc to get the object allocation traceback 218s ./tmp/autopkgtest.NxnD28/build.jxV/src/TestPyCIFRW.py:820: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 218s open(self.testfile,"w").write(self.cf.WriteOut()) 218s ResourceWarning: Enable tracemalloc to get the object allocation traceback 218s ./tmp/autopkgtest.NxnD28/build.jxV/src/TestPyCIFRW.py:831: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 218s open(self.testfile,"w").write(self.cf.WriteOut()) 218s ResourceWarning: Enable tracemalloc to get the object allocation traceback 218s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 218s > _item_1 ''' ''' ''' 218s > ^ 218s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 218s > _item_1 """ """ """ 218s > ^ 218s ./tmp/autopkgtest.NxnD28/build.jxV/src/TestPyCIFRW.py:949: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 218s s = open("tests/cif_template.cif","r").read() 218s ResourceWarning: Enable tracemalloc to get the object allocation traceback 218s ./usr/lib/python3/dist-packages/CifFile/StarFile.py:2413: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 218s template_string = open(template_file).read() 218s ResourceWarning: Enable tracemalloc to get the object allocation traceback 218s .. 218s ---------------------------------------------------------------------- 218s Ran 182 tests in 88.938s 218s 218s OK (skipped=1, expected failures=2) 218s 218s Writing testblock, 218s All blocks output. 218s Writing testblock, 218s All blocks output. 218s vector is ['1', '2', '3'] 218s Writing testblock, 218s All blocks output. 218s vector is [['1', '2', '3'], ['11', '12', '13'], ['-1.0', '1.0', '0.0']] 218s next end 1 218s next end 78 218s Start 11, last_end 1 218s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 218s Start 29, last_end 1 218s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 218s next end 1 218s next end 78 218s Start 11, last_end 1 218s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 218s Start 29, last_end 1 218s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 218s next end 1 218s next end 78 218s Start 11, last_end 1 218s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 218s Start 29, last_end 1 218s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 218s Writing test, 218s All blocks output. 218s autopkgtest [03:27:01]: test command1: -----------------------] 220s autopkgtest [03:27:03]: test command1: - - - - - - - - - - results - - - - - - - - - - 220s command1 PASS 220s autopkgtest [03:27:03]: test pybuild-autopkgtest: preparing testbed 220s Reading package lists... 221s Building dependency tree... 221s Reading state information... 221s Solving dependencies... 221s The following NEW packages will be installed: 221s autoconf automake autopoint autotools-dev build-essential cpp cpp-15 221s cpp-15-aarch64-linux-gnu cpp-aarch64-linux-gnu debhelper debugedit 221s dh-autoreconf dh-python dh-strip-nondeterminism dwz g++ g++-15 221s g++-15-aarch64-linux-gnu g++-aarch64-linux-gnu gcc gcc-15 221s gcc-15-aarch64-linux-gnu gcc-aarch64-linux-gnu gettext iconx intltool-debian 221s libarchive-zip-perl libasan8 libcc1-0 libdebhelper-perl libexpat1-dev 221s libfile-stripnondeterminism-perl libgcc-15-dev libgomp1 libhwasan0 libisl23 221s libitm1 libjs-jquery libjs-sphinxdoc libjs-underscore liblsan0 libmpc3 221s libpython3-all-dev libpython3-dev libpython3.13-dev libstdc++-15-dev libtool 221s libtsan2 libubsan1 libxpm4 m4 noweb po-debconf pybuild-plugin-autopkgtest 221s python3-all python3-all-dev python3-dev python3-iniconfig python3-pluggy 221s python3-pytest python3.13-dev tex-common zlib1g-dev 222s 0 upgraded, 63 newly installed, 0 to remove and 0 not upgraded. 222s Need to get 78.2 MB of archives. 222s After this operation, 273 MB of additional disk space will be used. 222s Get:1 http://ftpmaster.internal/ubuntu resolute/main arm64 m4 arm64 1.4.20-2 [213 kB] 222s Get:2 http://ftpmaster.internal/ubuntu resolute/main arm64 autoconf all 2.72-3.1ubuntu1 [384 kB] 222s Get:3 http://ftpmaster.internal/ubuntu resolute/main arm64 autotools-dev all 20240727.1 [43.4 kB] 222s Get:4 http://ftpmaster.internal/ubuntu resolute/main arm64 automake all 1:1.18.1-2 [581 kB] 222s Get:5 http://ftpmaster.internal/ubuntu resolute/main arm64 autopoint all 0.23.1-2build2 [619 kB] 222s Get:6 http://ftpmaster.internal/ubuntu resolute/main arm64 libisl23 arm64 0.27-1 [676 kB] 223s Get:7 http://ftpmaster.internal/ubuntu resolute/main arm64 libmpc3 arm64 1.3.1-2 [55.6 kB] 223s Get:8 http://ftpmaster.internal/ubuntu resolute/main arm64 cpp-15-aarch64-linux-gnu arm64 15.2.0-7ubuntu1 [11.7 MB] 225s Get:9 http://ftpmaster.internal/ubuntu resolute/main arm64 cpp-15 arm64 15.2.0-7ubuntu1 [1026 B] 225s Get:10 http://ftpmaster.internal/ubuntu resolute/main arm64 cpp-aarch64-linux-gnu arm64 4:15.2.0-4ubuntu1 [5736 B] 225s Get:11 http://ftpmaster.internal/ubuntu resolute/main arm64 cpp arm64 4:15.2.0-4ubuntu1 [22.4 kB] 225s Get:12 http://ftpmaster.internal/ubuntu resolute/main arm64 libcc1-0 arm64 15.2.0-7ubuntu1 [49.0 kB] 225s Get:13 http://ftpmaster.internal/ubuntu resolute/main arm64 libgomp1 arm64 15.2.0-7ubuntu1 [147 kB] 225s Get:14 http://ftpmaster.internal/ubuntu resolute/main arm64 libitm1 arm64 15.2.0-7ubuntu1 [27.9 kB] 225s Get:15 http://ftpmaster.internal/ubuntu resolute/main arm64 libasan8 arm64 15.2.0-7ubuntu1 [2923 kB] 225s Get:16 http://ftpmaster.internal/ubuntu resolute/main arm64 liblsan0 arm64 15.2.0-7ubuntu1 [1316 kB] 225s Get:17 http://ftpmaster.internal/ubuntu resolute/main arm64 libtsan2 arm64 15.2.0-7ubuntu1 [2689 kB] 226s Get:18 http://ftpmaster.internal/ubuntu resolute/main arm64 libubsan1 arm64 15.2.0-7ubuntu1 [1176 kB] 226s Get:19 http://ftpmaster.internal/ubuntu resolute/main arm64 libhwasan0 arm64 15.2.0-7ubuntu1 [1638 kB] 226s Get:20 http://ftpmaster.internal/ubuntu resolute/main arm64 libgcc-15-dev arm64 15.2.0-7ubuntu1 [2600 kB] 226s Get:21 http://ftpmaster.internal/ubuntu resolute/main arm64 gcc-15-aarch64-linux-gnu arm64 15.2.0-7ubuntu1 [23.1 MB] 230s Get:22 http://ftpmaster.internal/ubuntu resolute/main arm64 gcc-15 arm64 15.2.0-7ubuntu1 [513 kB] 230s Get:23 http://ftpmaster.internal/ubuntu resolute/main arm64 gcc-aarch64-linux-gnu arm64 4:15.2.0-4ubuntu1 [1206 B] 230s Get:24 http://ftpmaster.internal/ubuntu resolute/main arm64 gcc arm64 4:15.2.0-4ubuntu1 [5016 B] 230s Get:25 http://ftpmaster.internal/ubuntu resolute/main arm64 libstdc++-15-dev arm64 15.2.0-7ubuntu1 [2546 kB] 230s Get:26 http://ftpmaster.internal/ubuntu resolute/main arm64 g++-15-aarch64-linux-gnu arm64 15.2.0-7ubuntu1 [13.2 MB] 233s Get:27 http://ftpmaster.internal/ubuntu resolute/main arm64 g++-15 arm64 15.2.0-7ubuntu1 [23.7 kB] 233s Get:28 http://ftpmaster.internal/ubuntu resolute/main arm64 g++-aarch64-linux-gnu arm64 4:15.2.0-4ubuntu1 [956 B] 233s Get:29 http://ftpmaster.internal/ubuntu resolute/main arm64 g++ arm64 4:15.2.0-4ubuntu1 [1080 B] 233s Get:30 http://ftpmaster.internal/ubuntu resolute/main arm64 build-essential arm64 12.12ubuntu1 [5082 B] 233s Get:31 http://ftpmaster.internal/ubuntu resolute/main arm64 libdebhelper-perl all 13.24.2ubuntu1 [95.7 kB] 233s Get:32 http://ftpmaster.internal/ubuntu resolute/main arm64 libtool all 2.5.4-7 [169 kB] 233s Get:33 http://ftpmaster.internal/ubuntu resolute/main arm64 dh-autoreconf all 21 [12.5 kB] 233s Get:34 http://ftpmaster.internal/ubuntu resolute/main arm64 libarchive-zip-perl all 1.68-1 [90.2 kB] 233s Get:35 http://ftpmaster.internal/ubuntu resolute/main arm64 libfile-stripnondeterminism-perl all 1.15.0-1 [20.5 kB] 233s Get:36 http://ftpmaster.internal/ubuntu resolute/main arm64 dh-strip-nondeterminism all 1.15.0-1 [5090 B] 233s Get:37 http://ftpmaster.internal/ubuntu resolute/main arm64 debugedit arm64 1:5.2-3 [49.1 kB] 233s Get:38 http://ftpmaster.internal/ubuntu resolute/main arm64 dwz arm64 0.16-2 [113 kB] 233s Get:39 http://ftpmaster.internal/ubuntu resolute/main arm64 gettext arm64 0.23.1-2build2 [1026 kB] 233s Get:40 http://ftpmaster.internal/ubuntu resolute/main arm64 intltool-debian all 0.35.0+20060710.6 [23.2 kB] 233s Get:41 http://ftpmaster.internal/ubuntu resolute/main arm64 po-debconf all 1.0.21+nmu1 [233 kB] 233s Get:42 http://ftpmaster.internal/ubuntu resolute/main arm64 debhelper all 13.24.2ubuntu1 [896 kB] 233s Get:43 http://ftpmaster.internal/ubuntu resolute/universe arm64 dh-python all 6.20250414 [119 kB] 233s Get:44 http://ftpmaster.internal/ubuntu resolute/main arm64 libxpm4 arm64 1:3.5.17-1build2 [35.1 kB] 233s Get:45 http://ftpmaster.internal/ubuntu resolute/universe arm64 iconx arm64 9.5.25a-2 [173 kB] 233s Get:46 http://ftpmaster.internal/ubuntu resolute/main arm64 libexpat1-dev arm64 2.7.3-1 [131 kB] 233s Get:47 http://ftpmaster.internal/ubuntu resolute/main arm64 libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [328 kB] 233s Get:48 http://ftpmaster.internal/ubuntu resolute/main arm64 libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [118 kB] 233s Get:49 http://ftpmaster.internal/ubuntu resolute/main arm64 libjs-sphinxdoc all 8.2.3-1ubuntu2 [28.0 kB] 233s Get:50 http://ftpmaster.internal/ubuntu resolute/main arm64 zlib1g-dev arm64 1:1.3.dfsg+really1.3.1-1ubuntu2 [899 kB] 233s Get:51 http://ftpmaster.internal/ubuntu resolute/main arm64 libpython3.13-dev arm64 3.13.9-1 [5822 kB] 234s Get:52 http://ftpmaster.internal/ubuntu resolute/main arm64 libpython3-dev arm64 3.13.7-1 [10.8 kB] 234s Get:53 http://ftpmaster.internal/ubuntu resolute/main arm64 libpython3-all-dev arm64 3.13.7-1 [908 B] 234s Get:54 http://ftpmaster.internal/ubuntu resolute/universe arm64 pybuild-plugin-autopkgtest all 6.20250414 [1746 B] 234s Get:55 http://ftpmaster.internal/ubuntu resolute/main arm64 python3-all arm64 3.13.7-1 [884 B] 234s Get:56 http://ftpmaster.internal/ubuntu resolute/main arm64 python3.13-dev arm64 3.13.9-1 [508 kB] 234s Get:57 http://ftpmaster.internal/ubuntu resolute/main arm64 python3-dev arm64 3.13.7-1 [26.6 kB] 234s Get:58 http://ftpmaster.internal/ubuntu resolute/main arm64 python3-all-dev arm64 3.13.7-1 [906 B] 234s Get:59 http://ftpmaster.internal/ubuntu resolute/universe arm64 python3-iniconfig all 2.1.0-1 [6840 B] 234s Get:60 http://ftpmaster.internal/ubuntu resolute/universe arm64 python3-pluggy all 1.6.0-1 [21.0 kB] 234s Get:61 http://ftpmaster.internal/ubuntu resolute/universe arm64 python3-pytest all 8.3.5-2 [252 kB] 234s Get:62 http://ftpmaster.internal/ubuntu resolute/universe arm64 tex-common all 6.19 [29.8 kB] 234s Get:63 http://ftpmaster.internal/ubuntu resolute/universe arm64 noweb arm64 2.13-2 [653 kB] 235s Fetched 78.2 MB in 13s (5920 kB/s) 235s Selecting previously unselected package m4. 235s (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 ... 89236 files and directories currently installed.) 235s Preparing to unpack .../00-m4_1.4.20-2_arm64.deb ... 235s Unpacking m4 (1.4.20-2) ... 235s Selecting previously unselected package autoconf. 235s Preparing to unpack .../01-autoconf_2.72-3.1ubuntu1_all.deb ... 235s Unpacking autoconf (2.72-3.1ubuntu1) ... 235s Selecting previously unselected package autotools-dev. 235s Preparing to unpack .../02-autotools-dev_20240727.1_all.deb ... 235s Unpacking autotools-dev (20240727.1) ... 235s Selecting previously unselected package automake. 235s Preparing to unpack .../03-automake_1%3a1.18.1-2_all.deb ... 235s Unpacking automake (1:1.18.1-2) ... 235s Selecting previously unselected package autopoint. 235s Preparing to unpack .../04-autopoint_0.23.1-2build2_all.deb ... 235s Unpacking autopoint (0.23.1-2build2) ... 235s Selecting previously unselected package libisl23:arm64. 235s Preparing to unpack .../05-libisl23_0.27-1_arm64.deb ... 235s Unpacking libisl23:arm64 (0.27-1) ... 235s Selecting previously unselected package libmpc3:arm64. 235s Preparing to unpack .../06-libmpc3_1.3.1-2_arm64.deb ... 235s Unpacking libmpc3:arm64 (1.3.1-2) ... 235s Selecting previously unselected package cpp-15-aarch64-linux-gnu. 235s Preparing to unpack .../07-cpp-15-aarch64-linux-gnu_15.2.0-7ubuntu1_arm64.deb ... 235s Unpacking cpp-15-aarch64-linux-gnu (15.2.0-7ubuntu1) ... 236s Selecting previously unselected package cpp-15. 236s Preparing to unpack .../08-cpp-15_15.2.0-7ubuntu1_arm64.deb ... 236s Unpacking cpp-15 (15.2.0-7ubuntu1) ... 236s Selecting previously unselected package cpp-aarch64-linux-gnu. 236s Preparing to unpack .../09-cpp-aarch64-linux-gnu_4%3a15.2.0-4ubuntu1_arm64.deb ... 236s Unpacking cpp-aarch64-linux-gnu (4:15.2.0-4ubuntu1) ... 236s Selecting previously unselected package cpp. 236s Preparing to unpack .../10-cpp_4%3a15.2.0-4ubuntu1_arm64.deb ... 236s Unpacking cpp (4:15.2.0-4ubuntu1) ... 236s Selecting previously unselected package libcc1-0:arm64. 236s Preparing to unpack .../11-libcc1-0_15.2.0-7ubuntu1_arm64.deb ... 236s Unpacking libcc1-0:arm64 (15.2.0-7ubuntu1) ... 236s Selecting previously unselected package libgomp1:arm64. 236s Preparing to unpack .../12-libgomp1_15.2.0-7ubuntu1_arm64.deb ... 236s Unpacking libgomp1:arm64 (15.2.0-7ubuntu1) ... 236s Selecting previously unselected package libitm1:arm64. 236s Preparing to unpack .../13-libitm1_15.2.0-7ubuntu1_arm64.deb ... 236s Unpacking libitm1:arm64 (15.2.0-7ubuntu1) ... 236s Selecting previously unselected package libasan8:arm64. 236s Preparing to unpack .../14-libasan8_15.2.0-7ubuntu1_arm64.deb ... 236s Unpacking libasan8:arm64 (15.2.0-7ubuntu1) ... 236s Selecting previously unselected package liblsan0:arm64. 236s Preparing to unpack .../15-liblsan0_15.2.0-7ubuntu1_arm64.deb ... 236s Unpacking liblsan0:arm64 (15.2.0-7ubuntu1) ... 236s Selecting previously unselected package libtsan2:arm64. 236s Preparing to unpack .../16-libtsan2_15.2.0-7ubuntu1_arm64.deb ... 236s Unpacking libtsan2:arm64 (15.2.0-7ubuntu1) ... 236s Selecting previously unselected package libubsan1:arm64. 236s Preparing to unpack .../17-libubsan1_15.2.0-7ubuntu1_arm64.deb ... 236s Unpacking libubsan1:arm64 (15.2.0-7ubuntu1) ... 236s Selecting previously unselected package libhwasan0:arm64. 236s Preparing to unpack .../18-libhwasan0_15.2.0-7ubuntu1_arm64.deb ... 236s Unpacking libhwasan0:arm64 (15.2.0-7ubuntu1) ... 236s Selecting previously unselected package libgcc-15-dev:arm64. 236s Preparing to unpack .../19-libgcc-15-dev_15.2.0-7ubuntu1_arm64.deb ... 236s Unpacking libgcc-15-dev:arm64 (15.2.0-7ubuntu1) ... 236s Selecting previously unselected package gcc-15-aarch64-linux-gnu. 236s Preparing to unpack .../20-gcc-15-aarch64-linux-gnu_15.2.0-7ubuntu1_arm64.deb ... 236s Unpacking gcc-15-aarch64-linux-gnu (15.2.0-7ubuntu1) ... 237s Selecting previously unselected package gcc-15. 237s Preparing to unpack .../21-gcc-15_15.2.0-7ubuntu1_arm64.deb ... 237s Unpacking gcc-15 (15.2.0-7ubuntu1) ... 237s Selecting previously unselected package gcc-aarch64-linux-gnu. 237s Preparing to unpack .../22-gcc-aarch64-linux-gnu_4%3a15.2.0-4ubuntu1_arm64.deb ... 237s Unpacking gcc-aarch64-linux-gnu (4:15.2.0-4ubuntu1) ... 237s Selecting previously unselected package gcc. 237s Preparing to unpack .../23-gcc_4%3a15.2.0-4ubuntu1_arm64.deb ... 237s Unpacking gcc (4:15.2.0-4ubuntu1) ... 237s Selecting previously unselected package libstdc++-15-dev:arm64. 237s Preparing to unpack .../24-libstdc++-15-dev_15.2.0-7ubuntu1_arm64.deb ... 237s Unpacking libstdc++-15-dev:arm64 (15.2.0-7ubuntu1) ... 237s Selecting previously unselected package g++-15-aarch64-linux-gnu. 237s Preparing to unpack .../25-g++-15-aarch64-linux-gnu_15.2.0-7ubuntu1_arm64.deb ... 237s Unpacking g++-15-aarch64-linux-gnu (15.2.0-7ubuntu1) ... 237s Selecting previously unselected package g++-15. 237s Preparing to unpack .../26-g++-15_15.2.0-7ubuntu1_arm64.deb ... 237s Unpacking g++-15 (15.2.0-7ubuntu1) ... 237s Selecting previously unselected package g++-aarch64-linux-gnu. 237s Preparing to unpack .../27-g++-aarch64-linux-gnu_4%3a15.2.0-4ubuntu1_arm64.deb ... 237s Unpacking g++-aarch64-linux-gnu (4:15.2.0-4ubuntu1) ... 237s Selecting previously unselected package g++. 237s Preparing to unpack .../28-g++_4%3a15.2.0-4ubuntu1_arm64.deb ... 237s Unpacking g++ (4:15.2.0-4ubuntu1) ... 238s Selecting previously unselected package build-essential. 238s Preparing to unpack .../29-build-essential_12.12ubuntu1_arm64.deb ... 238s Unpacking build-essential (12.12ubuntu1) ... 238s Selecting previously unselected package libdebhelper-perl. 238s Preparing to unpack .../30-libdebhelper-perl_13.24.2ubuntu1_all.deb ... 238s Unpacking libdebhelper-perl (13.24.2ubuntu1) ... 238s Selecting previously unselected package libtool. 238s Preparing to unpack .../31-libtool_2.5.4-7_all.deb ... 238s Unpacking libtool (2.5.4-7) ... 238s Selecting previously unselected package dh-autoreconf. 238s Preparing to unpack .../32-dh-autoreconf_21_all.deb ... 238s Unpacking dh-autoreconf (21) ... 238s Selecting previously unselected package libarchive-zip-perl. 238s Preparing to unpack .../33-libarchive-zip-perl_1.68-1_all.deb ... 238s Unpacking libarchive-zip-perl (1.68-1) ... 238s Selecting previously unselected package libfile-stripnondeterminism-perl. 238s Preparing to unpack .../34-libfile-stripnondeterminism-perl_1.15.0-1_all.deb ... 238s Unpacking libfile-stripnondeterminism-perl (1.15.0-1) ... 238s Selecting previously unselected package dh-strip-nondeterminism. 238s Preparing to unpack .../35-dh-strip-nondeterminism_1.15.0-1_all.deb ... 238s Unpacking dh-strip-nondeterminism (1.15.0-1) ... 238s Selecting previously unselected package debugedit. 238s Preparing to unpack .../36-debugedit_1%3a5.2-3_arm64.deb ... 238s Unpacking debugedit (1:5.2-3) ... 238s Selecting previously unselected package dwz. 238s Preparing to unpack .../37-dwz_0.16-2_arm64.deb ... 238s Unpacking dwz (0.16-2) ... 238s Selecting previously unselected package gettext. 238s Preparing to unpack .../38-gettext_0.23.1-2build2_arm64.deb ... 238s Unpacking gettext (0.23.1-2build2) ... 238s Selecting previously unselected package intltool-debian. 238s Preparing to unpack .../39-intltool-debian_0.35.0+20060710.6_all.deb ... 238s Unpacking intltool-debian (0.35.0+20060710.6) ... 238s Selecting previously unselected package po-debconf. 238s Preparing to unpack .../40-po-debconf_1.0.21+nmu1_all.deb ... 238s Unpacking po-debconf (1.0.21+nmu1) ... 238s Selecting previously unselected package debhelper. 238s Preparing to unpack .../41-debhelper_13.24.2ubuntu1_all.deb ... 238s Unpacking debhelper (13.24.2ubuntu1) ... 238s Selecting previously unselected package dh-python. 238s Preparing to unpack .../42-dh-python_6.20250414_all.deb ... 238s Unpacking dh-python (6.20250414) ... 238s Selecting previously unselected package libxpm4:arm64. 238s Preparing to unpack .../43-libxpm4_1%3a3.5.17-1build2_arm64.deb ... 238s Unpacking libxpm4:arm64 (1:3.5.17-1build2) ... 238s Selecting previously unselected package iconx. 238s Preparing to unpack .../44-iconx_9.5.25a-2_arm64.deb ... 238s Unpacking iconx (9.5.25a-2) ... 238s Selecting previously unselected package libexpat1-dev:arm64. 238s Preparing to unpack .../45-libexpat1-dev_2.7.3-1_arm64.deb ... 238s Unpacking libexpat1-dev:arm64 (2.7.3-1) ... 238s Selecting previously unselected package libjs-jquery. 238s Preparing to unpack .../46-libjs-jquery_3.6.1+dfsg+~3.5.14-1_all.deb ... 238s Unpacking libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 238s Selecting previously unselected package libjs-underscore. 238s Preparing to unpack .../47-libjs-underscore_1.13.4~dfsg+~1.11.4-3_all.deb ... 238s Unpacking libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 238s Selecting previously unselected package libjs-sphinxdoc. 238s Preparing to unpack .../48-libjs-sphinxdoc_8.2.3-1ubuntu2_all.deb ... 238s Unpacking libjs-sphinxdoc (8.2.3-1ubuntu2) ... 238s Selecting previously unselected package zlib1g-dev:arm64. 238s Preparing to unpack .../49-zlib1g-dev_1%3a1.3.dfsg+really1.3.1-1ubuntu2_arm64.deb ... 238s Unpacking zlib1g-dev:arm64 (1:1.3.dfsg+really1.3.1-1ubuntu2) ... 238s Selecting previously unselected package libpython3.13-dev:arm64. 239s Preparing to unpack .../50-libpython3.13-dev_3.13.9-1_arm64.deb ... 239s Unpacking libpython3.13-dev:arm64 (3.13.9-1) ... 239s Selecting previously unselected package libpython3-dev:arm64. 239s Preparing to unpack .../51-libpython3-dev_3.13.7-1_arm64.deb ... 239s Unpacking libpython3-dev:arm64 (3.13.7-1) ... 239s Selecting previously unselected package libpython3-all-dev:arm64. 239s Preparing to unpack .../52-libpython3-all-dev_3.13.7-1_arm64.deb ... 239s Unpacking libpython3-all-dev:arm64 (3.13.7-1) ... 239s Selecting previously unselected package pybuild-plugin-autopkgtest. 239s Preparing to unpack .../53-pybuild-plugin-autopkgtest_6.20250414_all.deb ... 239s Unpacking pybuild-plugin-autopkgtest (6.20250414) ... 239s Selecting previously unselected package python3-all. 239s Preparing to unpack .../54-python3-all_3.13.7-1_arm64.deb ... 239s Unpacking python3-all (3.13.7-1) ... 239s Selecting previously unselected package python3.13-dev. 239s Preparing to unpack .../55-python3.13-dev_3.13.9-1_arm64.deb ... 239s Unpacking python3.13-dev (3.13.9-1) ... 239s Selecting previously unselected package python3-dev. 239s Preparing to unpack .../56-python3-dev_3.13.7-1_arm64.deb ... 239s Unpacking python3-dev (3.13.7-1) ... 239s Selecting previously unselected package python3-all-dev. 239s Preparing to unpack .../57-python3-all-dev_3.13.7-1_arm64.deb ... 239s Unpacking python3-all-dev (3.13.7-1) ... 239s Selecting previously unselected package python3-iniconfig. 239s Preparing to unpack .../58-python3-iniconfig_2.1.0-1_all.deb ... 239s Unpacking python3-iniconfig (2.1.0-1) ... 239s Selecting previously unselected package python3-pluggy. 239s Preparing to unpack .../59-python3-pluggy_1.6.0-1_all.deb ... 239s Unpacking python3-pluggy (1.6.0-1) ... 239s Selecting previously unselected package python3-pytest. 239s Preparing to unpack .../60-python3-pytest_8.3.5-2_all.deb ... 239s Unpacking python3-pytest (8.3.5-2) ... 239s Selecting previously unselected package tex-common. 240s Preparing to unpack .../61-tex-common_6.19_all.deb ... 240s Unpacking tex-common (6.19) ... 240s Selecting previously unselected package noweb. 240s Preparing to unpack .../62-noweb_2.13-2_arm64.deb ... 240s Unpacking noweb (2.13-2) ... 240s Setting up dh-python (6.20250414) ... 240s Setting up python3-iniconfig (2.1.0-1) ... 240s Setting up libxpm4:arm64 (1:3.5.17-1build2) ... 240s Setting up libarchive-zip-perl (1.68-1) ... 240s Setting up libdebhelper-perl (13.24.2ubuntu1) ... 240s Setting up m4 (1.4.20-2) ... 240s Setting up python3-all (3.13.7-1) ... 240s Setting up libgomp1:arm64 (15.2.0-7ubuntu1) ... 240s Setting up tex-common (6.19) ... 241s update-language: texlive-base not installed and configured, doing nothing! 241s Setting up autotools-dev (20240727.1) ... 241s Setting up libexpat1-dev:arm64 (2.7.3-1) ... 241s Setting up libmpc3:arm64 (1.3.1-2) ... 241s Setting up autopoint (0.23.1-2build2) ... 241s Setting up autoconf (2.72-3.1ubuntu1) ... 241s Setting up python3-pluggy (1.6.0-1) ... 241s Setting up libubsan1:arm64 (15.2.0-7ubuntu1) ... 241s Setting up zlib1g-dev:arm64 (1:1.3.dfsg+really1.3.1-1ubuntu2) ... 241s 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============================= test session starts ============================== 246s platform linux -- Python 3.13.9, pytest-8.3.5, pluggy-1.6.0 -- /usr/bin/python3.13 246s cachedir: .pytest_cache 246s rootdir: /tmp/autopkgtest.NxnD28/autopkgtest_tmp/build 246s plugins: typeguard-4.4.2 246s collecting ... collected 182 items 246s 246s TestPyCIFRW.py::BasicUtilitiesTestCase::testAddIndent PASSED [ 0%] 246s TestPyCIFRW.py::BasicUtilitiesTestCase::testCorrectEnding PASSED [ 1%] 246s TestPyCIFRW.py::BasicUtilitiesTestCase::testFinalBackslash PASSED [ 1%] 246s TestPyCIFRW.py::BasicUtilitiesTestCase::testFoldingRemoval PASSED [ 2%] 246s TestPyCIFRW.py::BasicUtilitiesTestCase::testManyLineEndings PASSED [ 2%] 246s TestPyCIFRW.py::BasicUtilitiesTestCase::testOptionalBreak PASSED [ 3%] 246s TestPyCIFRW.py::BasicUtilitiesTestCase::testPlainLineFolding PASSED [ 3%] 246s TestPyCIFRW.py::BasicUtilitiesTestCase::testPreWrappedFolding PASSED [ 4%] 246s TestPyCIFRW.py::BasicUtilitiesTestCase::testPrefixAndFold PASSED [ 4%] 246s TestPyCIFRW.py::BasicUtilitiesTestCase::testRemoveIndent PASSED [ 5%] 246s TestPyCIFRW.py::BasicUtilitiesTestCase::testReverseIndent PASSED [ 6%] 246s TestPyCIFRW.py::BasicUtilitiesTestCase::testStarList PASSED [ 6%] 246s TestPyCIFRW.py::BasicUtilitiesTestCase::testStringiness PASSED [ 7%] 246s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrailingBackslash PASSED [ 7%] 246s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrickyFoldingRemoval PASSED [ 8%] 246s TestPyCIFRW.py::BlockRWTestCase::testBadNameSet PASSED [ 8%] 246s TestPyCIFRW.py::BlockRWTestCase::testBadStringSet PASSED [ 9%] 246s TestPyCIFRW.py::BlockRWTestCase::testEmptyString PASSED [ 9%] 246s TestPyCIFRW.py::BlockRWTestCase::testMoreBadStrings PASSED [ 10%] 246s TestPyCIFRW.py::BlockRWTestCase::testStringSet PASSED [ 10%] 246s TestPyCIFRW.py::BlockRWTestCase::testTooLongLoopSet PASSED [ 11%] 246s TestPyCIFRW.py::BlockRWTestCase::testTooLongSet PASSED [ 12%] 246s TestPyCIFRW.py::BlockRWTestCase::testTupleComplexSet PASSED [ 12%] 246s TestPyCIFRW.py::BlockRWTestCase::testTupleNumberSet PASSED [ 13%] 246s TestPyCIFRW.py::BlockChangeTestCase::testAddToLoop PASSED [ 13%] 246s TestPyCIFRW.py::BlockChangeTestCase::testBadAddToLoop PASSED [ 14%] 246s TestPyCIFRW.py::BlockChangeTestCase::testChangeLoop PASSED [ 14%] 246s TestPyCIFRW.py::BlockChangeTestCase::testDataNameCase PASSED [ 15%] 246s TestPyCIFRW.py::BlockChangeTestCase::testFromBlockSet PASSED [ 15%] 246s TestPyCIFRW.py::BlockChangeTestCase::testFullLoopRemove PASSED [ 16%] 246s TestPyCIFRW.py::BlockChangeTestCase::testGetOperation PASSED [ 17%] 246s TestPyCIFRW.py::BlockChangeTestCase::testLoopRemove PASSED [ 17%] 246s TestPyCIFRW.py::BlockChangeTestCase::testSimpleRemove PASSED [ 18%] 246s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleApostropheCase PASSED [ 18%] 246s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleQuoteCase PASSED [ 19%] 246s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopCaseReplaceColumn PASSED [ 19%] 246s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopLCaseReplaceColumn PASSED [ 20%] 246s TestPyCIFRW.py::LoopBlockTestCase::testAddPacket PASSED [ 20%] 246s TestPyCIFRW.py::LoopBlockTestCase::testChangeOrder PASSED [ 21%] 246s TestPyCIFRW.py::LoopBlockTestCase::testCompoundKeyPacket PASSED [ 21%] 246s TestPyCIFRW.py::LoopBlockTestCase::testGetLoopCase PASSED [ 22%] 246s TestPyCIFRW.py::LoopBlockTestCase::testGetOrder PASSED [ 23%] 246s TestPyCIFRW.py::LoopBlockTestCase::testIteration PASSED [ 23%] 246s TestPyCIFRW.py::LoopBlockTestCase::testKeyPacket PASSED [ 24%] 246s TestPyCIFRW.py::LoopBlockTestCase::testLoop PASSED [ 24%] 246s TestPyCIFRW.py::LoopBlockTestCase::testLoopCharCase PASSED [ 25%] 246s TestPyCIFRW.py::LoopBlockTestCase::testLoopOutputOrder PASSED [ 25%] 246s TestPyCIFRW.py::LoopBlockTestCase::testLoopify PASSED [ 26%] 246s TestPyCIFRW.py::LoopBlockTestCase::testLoopifyCif PASSED [ 26%] 246s TestPyCIFRW.py::LoopBlockTestCase::testPacketAttr PASSED [ 27%] 246s TestPyCIFRW.py::LoopBlockTestCase::testPacketContents PASSED [ 28%] 246s TestPyCIFRW.py::LoopBlockTestCase::testPacketMerge PASSED [ 28%] 246s TestPyCIFRW.py::LoopBlockTestCase::testRemovePacket PASSED [ 29%] 246s TestPyCIFRW.py::LoopBlockTestCase::testReplaceOrder PASSED [ 29%] 246s TestPyCIFRW.py::BlockNameTestCase::testBlockName PASSED [ 30%] 246s TestPyCIFRW.py::BlockNameTestCase::testBlockOverwrite PASSED [ 30%] 246s TestPyCIFRW.py::BlockNameTestCase::testEmptyBlock PASSED [ 31%] 246s TestPyCIFRW.py::FileWriteTestCase::testApostropheInOut PASSED [ 31%] 246s TestPyCIFRW.py::FileWriteTestCase::testBadBeginning PASSED [ 32%] 246s TestPyCIFRW.py::FileWriteTestCase::testCopySaveFrame PASSED [ 32%] 246s TestPyCIFRW.py::FileWriteTestCase::testDupName PASSED [ 33%] 246s TestPyCIFRW.py::FileWriteTestCase::testEmptyDict PASSED [ 34%] 246s TestPyCIFRW.py::FileWriteTestCase::testEmptyStringInOut PASSED [ 34%] 246s TestPyCIFRW.py::FileWriteTestCase::testFirstBlock PASSED [ 35%] 246s TestPyCIFRW.py::FileWriteTestCase::testGetLoopData PASSED [ 35%] 246s TestPyCIFRW.py::FileWriteTestCase::testItemChange PASSED [ 36%] 246s TestPyCIFRW.py::FileWriteTestCase::testLongStringInOut PASSED [ 36%] 246s TestPyCIFRW.py::FileWriteTestCase::testLoopDataInOut PASSED [ 37%] 246s TestPyCIFRW.py::FileWriteTestCase::testLoopStringInOut PASSED [ 37%] 246s TestPyCIFRW.py::FileWriteTestCase::testNumberInOut PASSED [ 38%] 246s TestPyCIFRW.py::FileWriteTestCase::testPermissiveRead PASSED [ 39%] 246s TestPyCIFRW.py::FileWriteTestCase::testPrefixProtocol PASSED [ 39%] 246s TestPyCIFRW.py::FileWriteTestCase::testSemiWhiteSpace PASSED [ 40%] 246s TestPyCIFRW.py::FileWriteTestCase::testStrayCharacter PASSED [ 40%] 246s TestPyCIFRW.py::FileWriteTestCase::testStringInOut PASSED [ 41%] 246s TestPyCIFRW.py::FileWriteTestCase::testWrongLoop PASSED [ 41%] 246s TestPyCIFRW.py::SimpleWriteTestCase::testLong PASSED [ 42%] 246s TestPyCIFRW.py::SimpleWriteTestCase::testNDString PASSED [ 42%] 246s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyArray PASSED [ 43%] 246s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyLoop PASSED [ 43%] 246s TestPyCIFRW.py::TemplateTestCase::testStringInput PASSED [ 44%] 246s TestPyCIFRW.py::TemplateTestCase::testTemplateInput PASSED [ 45%] 246s TestPyCIFRW.py::TemplateTestCase::testTemplateOutputOrder PASSED [ 45%] 246s TestPyCIFRW.py::GrammarTestCase::testAuto PASSED [ 46%] 246s TestPyCIFRW.py::GrammarTestCase::testCIF2 PASSED [ 46%] 246s TestPyCIFRW.py::GrammarTestCase::testFlexCIF2 PASSED [ 47%] 246s TestPyCIFRW.py::GrammarTestCase::testFlexSTAR2 PASSED [ 47%] 246s TestPyCIFRW.py::GrammarTestCase::testNew PASSED [ 48%] 246s TestPyCIFRW.py::GrammarTestCase::testRoundTrip PASSED [ 48%] 246s TestPyCIFRW.py::GrammarTestCase::testSTAR2 PASSED [ 49%] 246s TestPyCIFRW.py::GrammarTestCase::testold PASSED [ 50%] 246s TestPyCIFRW.py::ParentChildTestCase::testChangeParent PASSED [ 50%] 246s TestPyCIFRW.py::ParentChildTestCase::testGetChildren PASSED [ 51%] 246s TestPyCIFRW.py::ParentChildTestCase::testGetChildrenwithParent PASSED [ 51%] 246s TestPyCIFRW.py::ParentChildTestCase::testGetParent PASSED [ 52%] 246s TestPyCIFRW.py::ParentChildTestCase::testGoodRead PASSED [ 52%] 246s TestPyCIFRW.py::ParentChildTestCase::testRename1 PASSED [ 53%] 246s TestPyCIFRW.py::ParentChildTestCase::testRename2 PASSED [ 53%] 246s TestPyCIFRW.py::ParentChildTestCase::testSetParent PASSED [ 54%] 246s TestPyCIFRW.py::ParentChildTestCase::testUnlock PASSED [ 54%] 246s TestPyCIFRW.py::DDLmTestCase::testRoundTrip PASSED [ 55%] 246s TestPyCIFRW.py::DDLmTestCase::testTables PASSED [ 56%] 246s TestPyCIFRW.py::DDLmTestCase::testTables2 PASSED [ 56%] 246s TestPyCIFRW.py::DDLmTestCase::testTables3 PASSED [ 57%] 246s TestPyCIFRW.py::DDLmTestCase::testTripleQuote PASSED [ 57%] 246s TestPyCIFRW.py::DDLmTestCase::testUnNest PASSED [ 58%] 246s TestPyCIFRW.py::DDLmTestCase::testgood PASSED [ 58%] 246s 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TestPyCIFRW.py::DDL1TestCase::testItemEsd PASSED [ 75%] 262s TestPyCIFRW.py::DDL1TestCase::testItemLooping PASSED [ 75%] 263s TestPyCIFRW.py::DDL1TestCase::testItemRange PASSED [ 76%] 263s TestPyCIFRW.py::DDL1TestCase::testItemType PASSED [ 76%] 264s TestPyCIFRW.py::DDL1TestCase::testListReference PASSED [ 77%] 264s TestPyCIFRW.py::DDL1TestCase::testParentChild PASSED [ 78%] 265s TestPyCIFRW.py::DDL1TestCase::testReport PASSED [ 78%] 265s TestPyCIFRW.py::DDL1TestCase::testUniqueness PASSED [ 79%] 266s TestPyCIFRW.py::DDL1TestCase::testUnknownItem PASSED [ 79%] 266s TestPyCIFRW.py::DDLmDicTestCase::testMandatory PASSED [ 80%] 267s TestPyCIFRW.py::DDLmDicTestCase::testNotMissingKey PASSED [ 80%] 267s TestPyCIFRW.py::DDLmDicTestCase::testProhibited PASSED [ 81%] 268s TestPyCIFRW.py::DDLmDicTestCase::testUnKeyed PASSED [ 81%] 268s TestPyCIFRW.py::DDLmDicTestCase::testUnlooped PASSED [ 82%] 269s TestPyCIFRW.py::DDLmDicTestCase::testWrongLoop PASSED [ 82%] 269s TestPyCIFRW.py::FakeDicTestCase::testTypeConstruct PASSED [ 83%] 271s TestPyCIFRW.py::DicEvalTestCase::testCalcOldAlias PASSED [ 84%] 275s TestPyCIFRW.py::DicEvalTestCase::testCategoryMethod PASSED [ 84%] 278s TestPyCIFRW.py::DicEvalTestCase::testCellVolume PASSED [ 85%] 280s TestPyCIFRW.py::DicEvalTestCase::testDensity PASSED [ 85%] 282s TestPyCIFRW.py::DicEvalTestCase::testEigenSystem PASSED [ 86%] 285s TestPyCIFRW.py::DicEvalTestCase::testEmptyKey PASSED [ 86%] 288s TestPyCIFRW.py::DicEvalTestCase::testFullCalcAlias PASSED [ 87%] 290s TestPyCIFRW.py::DicEvalTestCase::testNoInCell XFAIL [ 87%] 293s TestPyCIFRW.py::DicEvalTestCase::testReflnF XFAIL [ 88%] 295s TestPyCIFRW.py::DicStructureTestCase::testCatKey PASSED [ 89%] 298s TestPyCIFRW.py::DicStructureTestCase::testCatObj PASSED [ 89%] 300s TestPyCIFRW.py::DicStructureTestCase::testCatObjKey PASSED [ 90%] 302s TestPyCIFRW.py::DicStructureTestCase::testChildPacket PASSED [ 90%] 302s TestPyCIFRW.py::DicStructureTestCase::testChildPacketMultiKey SKIPPED [ 91%] 304s TestPyCIFRW.py::DicStructureTestCase::testEnumDefault PASSED [ 91%] 307s TestPyCIFRW.py::DicStructureTestCase::testEquivKey PASSED [ 92%] 310s TestPyCIFRW.py::DicStructureTestCase::testIntegerFilter PASSED [ 92%] 312s TestPyCIFRW.py::DicStructureTestCase::testMultiPullback PASSED [ 93%] 315s TestPyCIFRW.py::DicStructureTestCase::testNewAlias PASSED [ 93%] 317s TestPyCIFRW.py::DicStructureTestCase::testOldAlias PASSED [ 94%] 319s TestPyCIFRW.py::DicStructureTestCase::testPacketCalcs PASSED [ 95%] 322s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromFilter PASSED [ 95%] 325s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromMultiFilters PASSED [ 96%] 328s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromPullback PASSED [ 96%] 331s TestPyCIFRW.py::DicStructureTestCase::testPopulateNonIDFromFilter PASSED [ 97%] 333s TestPyCIFRW.py::DicStructureTestCase::testPrintOut PASSED [ 97%] 336s TestPyCIFRW.py::DicStructureTestCase::testPullBack PASSED [ 98%] 338s TestPyCIFRW.py::DicStructureTestCase::testRepeatedName PASSED [ 98%] 341s TestPyCIFRW.py::DicStructureTestCase::testTextFilter PASSED [ 99%] 341s TestPyCIFRW.py::BlockOutputOrderTestCase::testOutputOrder PASSED [100%] 341s 341s =============================== warnings summary =============================== 341s TestPyCIFRW.py: 18 warnings 341s :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. 341s 341s TestPyCIFRW.py: 10196 warnings 341s /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. 341s return numpy.matrix(input_arg),True 341s 341s TestPyCIFRW.py: 4975 warnings 341s /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. 341s return matrix(data, dtype=dtype, copy=False) 341s 341s TestPyCIFRW.py: 20 warnings 341s :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. 341s 341s -- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html 341s ===== 179 passed, 1 skipped, 2 xfailed, 15209 warnings in 95.16s (0:01:35) ===== 342s autopkgtest [03:29:05]: test pybuild-autopkgtest: -----------------------] 342s autopkgtest [03:29:05]: test pybuild-autopkgtest: - - - - - - - - - - results - - - - - - - - - - 342s pybuild-autopkgtest PASS 342s autopkgtest [03:29:05]: @@@@@@@@@@@@@@@@@@@@ summary 342s command1 PASS 342s pybuild-autopkgtest PASS